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AURORAFEINCHEMIE-ZINC06780243

 MMsINC code: MMs00482016
Type: Neutral
Formula: C29H46O3
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23)C)(C(O)=O)C)C)C1(C)C)C
InChI:   InChI=1/C29H46O3/c1-25(2)21-10-13-28(5)19-9-12-26(3)15-16-27(4,24(31)32)17-20(26)18(19)7-8-22(28)29(21,6)14-11-23(25)30/h7,19-23,30H,8-17H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,23+,26-,27+,28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.684 g/mol  logS: -8.10653  SlogP: 6.8435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186199  Sterimol/B1: 2.20279  Sterimol/B2: 4.38838  Sterimol/B3: 5.80447
  Sterimol/B4: 6.77762  Sterimol/L: 15.8697 
 
 Surface and Volume Properties
  Accessible surface: 645.54  Positive charged surface: 459.009  Negative charged surface: 186.532  Volume: 456.5
  Hydrophobic surface: 435.388  Hydrophilic surface: 210.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00482017
AURORAFEINCHEMIE-ZINC06780243