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APOLLO-ZINC00163871

 MMsINC code: MMs00047372
Type: Neutral
Formula: C7H12ClNO3
SMILES:   ClCC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=40.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.63 g/mol  logS: -1.25498  SlogP: 0.4506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112914  Sterimol/B1: 3.00136  Sterimol/B2: 3.11164  Sterimol/B3: 4.01925
  Sterimol/B4: 4.71678  Sterimol/L: 11.8192 
 
 Surface and Volume Properties
  Accessible surface: 379.29  Positive charged surface: 214.202  Negative charged surface: 165.088  Volume: 171.75
  Hydrophobic surface: 154.873  Hydrophilic surface: 224.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00047373
APOLLO-ZINC00163871