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APOLLO-ZINC01671533

 MMsINC code: MMs00049716
Type: Neutral
Formula: C8H10ClNO
SMILES:   Clc1ccc(cc1)C(O)CN
InChI:   InChI=1/C8H10ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.627 g/mol  logS: -1.58155  SlogP: 1.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919724  Sterimol/B1: 2.4438  Sterimol/B2: 2.82461  Sterimol/B3: 3.06827
  Sterimol/B4: 4.90057  Sterimol/L: 12.1485 
 
 Surface and Volume Properties
  Accessible surface: 356.889  Positive charged surface: 193.357  Negative charged surface: 163.532  Volume: 159.25
  Hydrophobic surface: 254.88  Hydrophilic surface: 102.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.