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APOLLO-ZINC00163871

 MMsINC code: MMs00047373
Type: Ionized
Formula: C7H11ClNO3-
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)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=34.2069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.622 g/mol  logS: -1.51543  SlogP: -0.8841  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131737  Sterimol/B1: 3.03109  Sterimol/B2: 3.17705  Sterimol/B3: 3.77419
  Sterimol/B4: 4.65401  Sterimol/L: 11.3479 
 
 Surface and Volume Properties
  Accessible surface: 374.88  Positive charged surface: 183.692  Negative charged surface: 191.188  Volume: 171.25
  Hydrophobic surface: 158.028  Hydrophilic surface: 216.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00047372
APOLLO-ZINC00163871