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PUBCHEM-ZINC06091462

 MMsINC code: MMs03537469
Type: Ionized
Formula: C10H13ClNO2+
SMILES:   Clc1c2CC([NH3+])CCc2cc(O)c1O
InChI:   InChI=1/C10H12ClNO2/c11-9-7-4-6(12)2-1-5(7)3-8(13)10(9)14/h3,6,13-14H,1-2,4,12H2/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.672 g/mol  logS: -1.48291  SlogP: 0.85034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486912  Sterimol/B1: 2.67433  Sterimol/B2: 2.90064  Sterimol/B3: 2.96979
  Sterimol/B4: 6.5603  Sterimol/L: 11.6144 
 
 Surface and Volume Properties
  Accessible surface: 389.64  Positive charged surface: 256.38  Negative charged surface: 133.261  Volume: 193
  Hydrophobic surface: 243.531  Hydrophilic surface: 146.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03537468
PUBCHEM-ZINC06091462