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PUBCHEM-ZINC00398702

 MMsINC code: MMs02674856
Type: Neutral
Formula: C14H13Cl2NO3
SMILES:   Clc1cc(Cl)ccc1NC(=O)C1CC=CCC1C(O)=O
InChI:   InChI=1/C14H13Cl2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.168 g/mol  logS: -2.98285  SlogP: 3.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206592  Sterimol/B1: 2.59919  Sterimol/B2: 3.08767  Sterimol/B3: 5.26328
  Sterimol/B4: 5.94695  Sterimol/L: 13.0654 
 
 Surface and Volume Properties
  Accessible surface: 496.598  Positive charged surface: 241.23  Negative charged surface: 255.368  Volume: 261.125
  Hydrophobic surface: 378.972  Hydrophilic surface: 117.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs02674857
PUBCHEM-ZINC00398702