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PUBCHEM-ZINC06068902

 MMsINC code: MMs03521805
Type: Neutral
Formula: C14H20O3
SMILES:   O1c2c(CCC1(OC)C)c(C)c(O)c(C)c2C
InChI:   InChI=1/C14H20O3/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,16-5)17-13/h15H,6-7H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.311 g/mol  logS: -2.46617  SlogP: 3.00503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147922  Sterimol/B1: 2.8182  Sterimol/B2: 3.3941  Sterimol/B3: 4.40389
  Sterimol/B4: 6.83884  Sterimol/L: 11.6611 
 
 Surface and Volume Properties
  Accessible surface: 447.012  Positive charged surface: 328.781  Negative charged surface: 118.231  Volume: 240.75
  Hydrophobic surface: 388.354  Hydrophilic surface: 58.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.