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PUBCHEM-ZINC05766615

 MMsINC code: MMs03379683
Type: Neutral
Formula: C21H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3)=C(C)C(=O)CC1)C)C
InChI:   InChI=1/C21H32O2/c1-13-15-6-5-14-16(19(15,2)10-9-18(13)22)7-11-20(3)17(14)8-12-21(20,4)23/h14,16-17,23H,5-12H2,1-4H3/t14-,16+,17-,19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -4.80823  SlogP: 4.6594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132237  Sterimol/B1: 2.26441  Sterimol/B2: 3.28858  Sterimol/B3: 4.26785
  Sterimol/B4: 6.19421  Sterimol/L: 14.4792 
 
 Surface and Volume Properties
  Accessible surface: 517.549  Positive charged surface: 367.175  Negative charged surface: 150.374  Volume: 329.875
  Hydrophobic surface: 400.387  Hydrophilic surface: 117.162
 
 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.