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AURORAFEINCHEMIE-ZINC03851326

 MMsINC code: MMs00457365
Type: Neutral
Formula: C29H46O2
SMILES:   O1C(C2CC=C3C(=CCC4(C)C3(CCC4C(CCCC(C)C)C)C)C2(CCC1=O)C)C
InChI:   InChI=1/C29H46O2/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)31-26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h12,14,19-23H,8-11,13,15-18H2,1-7H3/t20-,21-,22-,23+,27-,28+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.685 g/mol  logS: -9.61868  SlogP: 7.8796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852386  Sterimol/B1: 3.28819  Sterimol/B2: 3.42961  Sterimol/B3: 4.95577
  Sterimol/B4: 5.86422  Sterimol/L: 19.8551 
 
 Surface and Volume Properties
  Accessible surface: 689.979  Positive charged surface: 479.776  Negative charged surface: 210.203  Volume: 460.375
  Hydrophobic surface: 505.934  Hydrophilic surface: 184.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.