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NCID-ZINC05742620

 MMsINC code: MMs02493527
Type: Neutral
Formula: C29H48O
SMILES:   O=C1CC2C(CCC3C4(CCC5(C(CC(CC5)(C)C)C4(CCC23C)C)C)C)(C)C1C
InChI:   InChI=1/C29H48O/c1-19-20(30)17-22-26(19,5)10-9-21-27(22,6)14-16-29(8)23-18-24(2,3)11-12-25(23,4)13-15-28(21,29)7/h19,21-23H,9-18H2,1-8H3/t19-,21-,22+,23+,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)=287.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -11.8818  SlogP: 8.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14428  Sterimol/B1: 2.10991  Sterimol/B2: 4.63014  Sterimol/B3: 4.64758
  Sterimol/B4: 5.90074  Sterimol/L: 15.783 
 
 Surface and Volume Properties
  Accessible surface: 609.616  Positive charged surface: 421.904  Negative charged surface: 187.712  Volume: 444.625
  Hydrophobic surface: 457.932  Hydrophilic surface: 151.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.