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ACROSORGANICS-ZINC00135711

 MMsINC code: MMs00004456
Type: Ionized
Formula: C13H16NO4-
SMILES:   O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -2.59487  SlogP: 0.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852206  Sterimol/B1: 2.36871  Sterimol/B2: 4.02334  Sterimol/B3: 4.06198
  Sterimol/B4: 5.34025  Sterimol/L: 15 
 
 Surface and Volume Properties
  Accessible surface: 499.984  Positive charged surface: 287.539  Negative charged surface: 212.445  Volume: 244.125
  Hydrophobic surface: 337.658  Hydrophilic surface: 162.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00004455
ACROSORGANICS-ZINC00135711