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PUBCHEM-ZINC01458775

 MMsINC code: MMs02808175
Type: Ionized
Formula: C11H13O3-
SMILES:   O(C(C(=O)[O-])C)c1ccc(cc1)CC
InChI:   InChI=1/C11H14O3/c1-3-9-4-6-10(7-5-9)14-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.222 g/mol  logS: -3.0079  SlogP: 0.76617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791147  Sterimol/B1: 2.64302  Sterimol/B2: 2.69617  Sterimol/B3: 4.13563
  Sterimol/B4: 4.53039  Sterimol/L: 13.7217 
 
 Surface and Volume Properties
  Accessible surface: 417.262  Positive charged surface: 238.649  Negative charged surface: 178.614  Volume: 195.25
  Hydrophobic surface: 284.364  Hydrophilic surface: 132.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02808174
PUBCHEM-ZINC01458775