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PUBCHEM-ZINC02574284

 MMsINC code: MMs02903440
Type: Neutral
Formula: C21H28O2
SMILES:   O=C/1CC2C3C(CCC2(C)\C\1=C\C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -5.61961  SlogP: 4.6436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131751  Sterimol/B1: 2.85551  Sterimol/B2: 3.33434  Sterimol/B3: 4.55578
  Sterimol/B4: 5.19831  Sterimol/L: 15.6807 
 
 Surface and Volume Properties
  Accessible surface: 515.444  Positive charged surface: 335.372  Negative charged surface: 180.071  Volume: 319.375
  Hydrophobic surface: 396.601  Hydrophilic surface: 118.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.