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NCID-ZINC04808206

 MMsINC code: MMs02409186
Type: Neutral
Formula: C21H30O2
SMILES:   O=C1CC2CCC3C(CCC45C3(C4)CCC5C(=O)C)C2(CC1)C
InChI:   InChI=1/C21H30O2/c1-13(22)16-6-9-21-12-20(16,21)10-7-17-18(21)4-3-14-11-15(23)5-8-19(14,17)2/h14,16-18H,3-12H2,1-2H3/t14-,16+,17+,18-,19-,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=129.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.9961  SlogP: 4.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188697  Sterimol/B1: 2.49324  Sterimol/B2: 2.59431  Sterimol/B3: 5.85542
  Sterimol/B4: 6.09407  Sterimol/L: 14.4183 
 
 Surface and Volume Properties
  Accessible surface: 512.799  Positive charged surface: 351.765  Negative charged surface: 161.035  Volume: 322.625
  Hydrophobic surface: 423.066  Hydrophilic surface: 89.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.