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IFLAB-ZINC03881098

 MMsINC code: MMs02006152
Type: Ionized
Formula: C8H7ClNO2-
SMILES:   Clc1c(C)c(cnc1C)C(=O)[O-]
InChI:   InChI=1/C8H8ClNO2/c1-4-6(8(11)12)3-10-5(2)7(4)9/h3H,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.602 g/mol  logS: -1.56474  SlogP: 0.71534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432732  Sterimol/B1: 2.26425  Sterimol/B2: 2.63292  Sterimol/B3: 2.77226
  Sterimol/B4: 6.01044  Sterimol/L: 10.2549 
 
 Surface and Volume Properties
  Accessible surface: 348.371  Positive charged surface: 169.113  Negative charged surface: 179.258  Volume: 160.5
  Hydrophobic surface: 254.443  Hydrophilic surface: 93.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02006151
IFLAB-ZINC03881098