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PUBCHEM-ZINC03676899

 MMsINC code: MMs03039042
Type: Ionized
Formula: C10H11ClNO4-
SMILES:   Clc1cc(C(N)C(=O)[O-])c(OC)cc1OC
InChI:   InChI=1/C10H12ClNO4/c1-15-7-4-8(16-2)6(11)3-5(7)9(12)10(13)14/h3-4,9H,12H2,1-2H3,(H,13,14)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.654 g/mol  logS: -2.14114  SlogP: 0.2024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832187  Sterimol/B1: 2.3452  Sterimol/B2: 3.16871  Sterimol/B3: 3.33423
  Sterimol/B4: 8.37298  Sterimol/L: 12.0649 
 
 Surface and Volume Properties
  Accessible surface: 423.865  Positive charged surface: 255.189  Negative charged surface: 168.676  Volume: 210.5
  Hydrophobic surface: 288.166  Hydrophilic surface: 135.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03039041
PUBCHEM-ZINC03676899