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NCID-ZINC01622041

 MMsINC code: MMs02269853
Type: Neutral
Formula: C12H14O4
SMILES:   O1C(OCC1COC(=O)C)c1ccccc1
InChI:   InChI=1/C12H14O4/c1-9(13)14-7-11-8-15-12(16-11)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.08882  SlogP: 1.7592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473824  Sterimol/B1: 2.68937  Sterimol/B2: 2.95353  Sterimol/B3: 3.58259
  Sterimol/B4: 6.64701  Sterimol/L: 14.2552 
 
 Surface and Volume Properties
  Accessible surface: 460.786  Positive charged surface: 296.808  Negative charged surface: 163.977  Volume: 214.125
  Hydrophobic surface: 396.729  Hydrophilic surface: 64.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.