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ASINEX-ZINC00187000

 MMsINC code: MMs00087838
Type: Ionized
Formula: C12H11ClNO4-
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)[O-])ccc1OC
InChI:   InChI=1/C12H12ClNO4/c1-18-10-3-2-8(5-9(10)13)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.676 g/mol  logS: -2.30918  SlogP: 0.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238418  Sterimol/B1: 2.6433  Sterimol/B2: 3.03818  Sterimol/B3: 3.70132
  Sterimol/B4: 5.8978  Sterimol/L: 14.9673 
 
 Surface and Volume Properties
  Accessible surface: 458.313  Positive charged surface: 250.325  Negative charged surface: 207.988  Volume: 229.25
  Hydrophobic surface: 328.475  Hydrophilic surface: 129.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00087837
ASINEX-ZINC00187000