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PUBCHEM-ZINC04097812

 MMsINC code: MMs03090614
Type: Neutral
Formula: C29H48O
SMILES:   OC1CC2=CCC3C4CCC(C(CC/C(=C/C)/C(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -10.6452  SlogP: 7.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560619  Sterimol/B1: 2.77267  Sterimol/B2: 3.32865  Sterimol/B3: 4.85112
  Sterimol/B4: 5.49531  Sterimol/L: 20.6898 
 
 Surface and Volume Properties
  Accessible surface: 699.954  Positive charged surface: 514.031  Negative charged surface: 185.923  Volume: 462.25
  Hydrophobic surface: 550.444  Hydrophilic surface: 149.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.