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PUBCHEM-ZINC05158107

 MMsINC code: MMs03214431
Type: Neutral
Formula: C29H32O3
SMILES:   OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C(CC12C)c1ccc(cc1)C(=O)C)C#C
C
InChI:   InChI=1/C29H32O3/c1-4-14-29(32)15-13-26-24-11-9-21-16-22(31)10-12-23(21)27(24)25(17-28(26,29)3)20-7-5-19(6-8-20)18(2)30/h5-8,16,24-26,32H,9-13,15,17H2,1-3H3/t24-,25+,26-,28-,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.572 g/mol  logS: -6.43792  SlogP: 5.54311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.348654  Sterimol/B1: 2.49728  Sterimol/B2: 3.63676  Sterimol/B3: 6.93914
  Sterimol/B4: 10.3485  Sterimol/L: 16.1434 
 
 Surface and Volume Properties
  Accessible surface: 681.744  Positive charged surface: 432.793  Negative charged surface: 248.951  Volume: 428.25
  Hydrophobic surface: 536.373  Hydrophilic surface: 145.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.