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NCID-ZINC01683210

 MMsINC code: MMs02316770
Type: Neutral
Formula: C9H10ClNO
SMILES:   Clc1ccc(cc1)C(=O)CCN
InChI:   InChI=1/C9H10ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.638 g/mol  logS: -1.99736  SlogP: 1.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201771  Sterimol/B1: 2.27859  Sterimol/B2: 2.50404  Sterimol/B3: 2.5332
  Sterimol/B4: 5.23001  Sterimol/L: 13.5185 
 
 Surface and Volume Properties
  Accessible surface: 380.625  Positive charged surface: 208.515  Negative charged surface: 172.11  Volume: 172.25
  Hydrophobic surface: 282.793  Hydrophilic surface: 97.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02316771
NCID-ZINC01683210