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NCID-ZINC04731281

 MMsINC code: MMs02398915
Type: Neutral
Formula: C21H30O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -5.08214  SlogP: 4.45  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162718  Sterimol/B1: 2.40143  Sterimol/B2: 2.79624  Sterimol/B3: 5.35113
  Sterimol/B4: 6.3378  Sterimol/L: 15.9224 
 
 Surface and Volume Properties
  Accessible surface: 540.584  Positive charged surface: 358.447  Negative charged surface: 182.137  Volume: 336.25
  Hydrophobic surface: 432.41  Hydrophilic surface: 108.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.