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NCID-ZINC03593271

 MMsINC code: MMs02380704
Type: Ionized
Formula: C9H9ClNO2+
SMILES:   Clc1c2c(ccc1)C(=O)C(O)C2[NH3+]
InChI:   InChI=1/C9H8ClNO2/c10-5-3-1-2-4-6(5)7(11)9(13)8(4)12/h1-3,7,9,13H,11H2/p+1/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=31.2894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.629 g/mol  logS: -2.01091  SlogP: 0.2757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894278  Sterimol/B1: 2.28974  Sterimol/B2: 3.17126  Sterimol/B3: 4.1953
  Sterimol/B4: 5.52951  Sterimol/L: 9.90924 
 
 Surface and Volume Properties
  Accessible surface: 354.837  Positive charged surface: 198.543  Negative charged surface: 156.294  Volume: 170.875
  Hydrophobic surface: 219.484  Hydrophilic surface: 135.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02380703
NCID-ZINC03593271