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NCID-ZINC04896911

 MMsINC code: MMs02413946
Type: Neutral
Formula: C14H18O3
SMILES:   O(C)c1ccc(cc1)C1C(C(OCC)=O)C1C
InChI:   InChI=1/C14H18O3/c1-4-17-14(15)13-9(2)12(13)10-5-7-11(16-3)8-6-10/h5-9,12-13H,4H2,1-3H3/t9-,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -2.70254  SlogP: 2.6078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620793  Sterimol/B1: 2.46955  Sterimol/B2: 3.17668  Sterimol/B3: 3.66626
  Sterimol/B4: 6.74852  Sterimol/L: 16.2778 
 
 Surface and Volume Properties
  Accessible surface: 493.96  Positive charged surface: 340.682  Negative charged surface: 153.279  Volume: 243.125
  Hydrophobic surface: 427.939  Hydrophilic surface: 66.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.