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PUBCHEM-ZINC06068894

 MMsINC code: MMs03521797
Type: Neutral
Formula: C13H18O3
SMILES:   O1c2c(CCC1(O)C)c(C)c(O)c(C)c2C
InChI:   InChI=1/C13H18O3/c1-7-8(2)12-10(9(3)11(7)14)5-6-13(4,15)16-12/h14-15H,5-6H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -2.12099  SlogP: 2.35093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856242  Sterimol/B1: 3.0097  Sterimol/B2: 3.20039  Sterimol/B3: 3.56024
  Sterimol/B4: 6.49597  Sterimol/L: 11.9207 
 
 Surface and Volume Properties
  Accessible surface: 429.998  Positive charged surface: 300.354  Negative charged surface: 129.643  Volume: 223
  Hydrophobic surface: 337.705  Hydrophilic surface: 92.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.