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AURORAFEINCHEMIE-ZINC04025726

 MMsINC code: MMs00461380
Type: Neutral
Formula: C29H36O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC(=C(C(=O)C)C4(CCC3C2(CC1)C)C)c1ccccc1
InChI:   InChI=1/C29H36O3/c1-18(30)27-24(20-8-6-5-7-9-20)17-26-23-11-10-21-16-22(32-19(2)31)12-14-28(21,3)25(23)13-15-29(26,27)4/h5-10,22-23,25-26H,11-17H2,1-4H3/t22-,23+,25-,26+,28+,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.604 g/mol  logS: -7.48128  SlogP: 6.5336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0707242  Sterimol/B1: 2.09205  Sterimol/B2: 3.23149  Sterimol/B3: 4.28021
  Sterimol/B4: 8.16449  Sterimol/L: 20.4523 
 
 Surface and Volume Properties
  Accessible surface: 690.034  Positive charged surface: 445.898  Negative charged surface: 244.136  Volume: 442.125
  Hydrophobic surface: 584.776  Hydrophilic surface: 105.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.