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NCID-ZINC03593271

 MMsINC code: MMs02380703
Type: Neutral
Formula: C9H8ClNO2
SMILES:   Clc1c2c(ccc1)C(=O)C(O)C2N
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/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.621 g/mol  logS: -2.0353  SlogP: 0.9925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695961  Sterimol/B1: 2.54778  Sterimol/B2: 3.00208  Sterimol/B3: 3.95459
  Sterimol/B4: 5.65253  Sterimol/L: 9.95969 
 
 Surface and Volume Properties
  Accessible surface: 355.08  Positive charged surface: 184.299  Negative charged surface: 170.782  Volume: 168.625
  Hydrophobic surface: 221.334  Hydrophilic surface: 133.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02380704
NCID-ZINC03593271