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ALFAAESAR-ZINC00395500

 MMsINC code: MMs00020929
Type: Neutral
Formula: C6H6ClNO
SMILES:   Clc1cc(O)ccc1N
InChI:   InChI=1/C6H6ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.573 g/mol  logS: -1.4781  SlogP: 1.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00981442  Sterimol/B1: 2.1355  Sterimol/B2: 2.20175  Sterimol/B3: 2.51111
  Sterimol/B4: 5.84204  Sterimol/L: 9.24008 
 
 Surface and Volume Properties
  Accessible surface: 300.254  Positive charged surface: 153.717  Negative charged surface: 146.537  Volume: 124
  Hydrophobic surface: 193.988  Hydrophilic surface: 106.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.