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NCID-ZINC01683210

 MMsINC code: MMs02316771
Type: Ionized
Formula: C9H11ClNO+
SMILES:   Clc1ccc(cc1)C(=O)CC[NH3+]
InChI:   InChI=1/C9H10ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.646 g/mol  logS: -1.97297  SlogP: 1.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227671  Sterimol/B1: 2.38022  Sterimol/B2: 2.38325  Sterimol/B3: 2.5473
  Sterimol/B4: 5.25577  Sterimol/L: 13.5785 
 
 Surface and Volume Properties
  Accessible surface: 387.631  Positive charged surface: 228.722  Negative charged surface: 158.909  Volume: 176.25
  Hydrophobic surface: 274.121  Hydrophilic surface: 113.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02316770
NCID-ZINC01683210