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PUBCHEM-ZINC05625103

 MMsINC code: MMs03327694
Type: Ionized
Formula: C12H13ClNO3-
SMILES:   Clc1cc(ccc1)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-4-3-5-9(13)6-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.693 g/mol  logS: -3.25234  SlogP: 0.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102976  Sterimol/B1: 2.49361  Sterimol/B2: 3.79364  Sterimol/B3: 5.17072
  Sterimol/B4: 5.27511  Sterimol/L: 13.2502 
 
 Surface and Volume Properties
  Accessible surface: 459.597  Positive charged surface: 213.201  Negative charged surface: 246.396  Volume: 233.375
  Hydrophobic surface: 318.14  Hydrophilic surface: 141.457
 
 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:


MMs03327693
PUBCHEM-ZINC05625103