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PUBCHEM-ZINC05964330

 MMsINC code: MMs03464711
Type: Neutral
Formula: C15H20O2
SMILES:   OC1C2C(=C(C)C3(CC3)C1=C)C(=O)C(C2)(C)C
InChI:   InChI=1/C15H20O2/c1-8-11-10(7-14(3,4)13(11)17)12(16)9(2)15(8)5-6-15/h10,12,16H,2,5-7H2,1,3-4H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.323 g/mol  logS: -2.42269  SlogP: 2.629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160148  Sterimol/B1: 1.969  Sterimol/B2: 3.50867  Sterimol/B3: 3.64897
  Sterimol/B4: 7.1756  Sterimol/L: 11.4125 
 
 Surface and Volume Properties
  Accessible surface: 439.559  Positive charged surface: 278.895  Negative charged surface: 160.664  Volume: 241.375
  Hydrophobic surface: 281.349  Hydrophilic surface: 158.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.