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ASINEX-ZINC04866544

 MMsINC code: MMs00390006
Type: Ionized
Formula: C10H13ClNO+
SMILES:   Clc1ccc(cc1)C(=O)C([NH3+])CC
InChI:   InChI=1/C10H12ClNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.673 g/mol  logS: -2.62003  SlogP: 1.5432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850377  Sterimol/B1: 2.38855  Sterimol/B2: 2.67238  Sterimol/B3: 3.293
  Sterimol/B4: 5.56341  Sterimol/L: 12.7557 
 
 Surface and Volume Properties
  Accessible surface: 402.224  Positive charged surface: 225.919  Negative charged surface: 176.305  Volume: 193
  Hydrophobic surface: 294.551  Hydrophilic surface: 107.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00390005
ASINEX-ZINC04866544