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NCID-ZINC01642653

 MMsINC code: MMs02284392
Type: Neutral
Formula: C5H7ClN2O3
SMILES:   ClC1(C)C(O)NC(=O)NC1=O
InChI:   InChI=1/C5H7ClN2O3/c1-5(6)2(9)7-4(11)8-3(5)10/h2,9H,1H3,(H2,7,8,10,11)/t2-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=-16.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.575 g/mol  logS: -0.91116  SlogP: -0.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.504058  Sterimol/B1: 2.24598  Sterimol/B2: 3.40968  Sterimol/B3: 3.96517
  Sterimol/B4: 4.60526  Sterimol/L: 8.57106 
 
 Surface and Volume Properties
  Accessible surface: 315.187  Positive charged surface: 161.498  Negative charged surface: 153.689  Volume: 134.75
  Hydrophobic surface: 60.7119  Hydrophilic surface: 254.4751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.