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NCID-ZINC04428454

 MMsINC code: MMs02386802
Type: Neutral
Formula: C21H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC3)C(C)(C)C(=O)CC1)C
InChI:   InChI=1/C21H32O2/c1-19(2)16-7-5-13-14-6-8-18(23)21(14,4)11-9-15(13)20(16,3)12-10-17(19)22/h7,13-15,18,23H,5-6,8-12H2,1-4H3/t13-,14-,15-,18-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.23431  SlogP: 4.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137796  Sterimol/B1: 2.25157  Sterimol/B2: 3.61047  Sterimol/B3: 3.84069
  Sterimol/B4: 6.24201  Sterimol/L: 14.4035 
 
 Surface and Volume Properties
  Accessible surface: 508.4  Positive charged surface: 367.164  Negative charged surface: 141.235  Volume: 328.125
  Hydrophobic surface: 375.881  Hydrophilic surface: 132.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.