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PUBCHEM-ZINC03676942

 MMsINC code: MMs03039076
Type: Ionized
Formula: C11H13ClNO3-
SMILES:   Clc1cc(C(N)C(=O)[O-])c(OCC)c(c1)C
InChI:   InChI=1/C11H14ClNO3/c1-3-16-10-6(2)4-7(12)5-8(10)9(13)11(14)15/h4-5,9H,3,13H2,1-2H3,(H,14,15)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.682 g/mol  logS: -2.57844  SlogP: 0.89232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143513  Sterimol/B1: 2.15977  Sterimol/B2: 2.97578  Sterimol/B3: 4.35612
  Sterimol/B4: 8.60978  Sterimol/L: 10.6194 
 
 Surface and Volume Properties
  Accessible surface: 439.411  Positive charged surface: 219.761  Negative charged surface: 219.65  Volume: 221.625
  Hydrophobic surface: 283.038  Hydrophilic surface: 156.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03039075
PUBCHEM-ZINC03676942