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KEYORGANICS-ZINC04089510

 MMsINC code: MMs02121944
Type: Neutral
Formula: C9H12ClNO
SMILES:   Clc1cc(ccc1)C(N)CCO
InChI:   InChI=1/C9H12ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.654 g/mol  logS: -1.78332  SlogP: 1.8177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127457  Sterimol/B1: 2.41036  Sterimol/B2: 3.16153  Sterimol/B3: 3.57378
  Sterimol/B4: 5.8265  Sterimol/L: 12.0593 
 
 Surface and Volume Properties
  Accessible surface: 387.552  Positive charged surface: 222.771  Negative charged surface: 164.782  Volume: 178.5
  Hydrophobic surface: 285.146  Hydrophilic surface: 102.406
 
 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


MMs02121945
KEYORGANICS-ZINC04089510