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PUBCHEM-ZINC05783353

 MMsINC code: MMs03384275
Type: Neutral
Formula: C9H16ClNO3
SMILES:   ClCC(=O)NC(CCCCC)C(O)=O
InChI:   InChI=1/C9H16ClNO3/c1-2-3-4-5-7(9(13)14)11-8(12)6-10/h7H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=26.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.684 g/mol  logS: -2.59887  SlogP: 1.3749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0685786  Sterimol/B1: 2.63233  Sterimol/B2: 3.27251  Sterimol/B3: 4.54617
  Sterimol/B4: 5.81197  Sterimol/L: 13.5879 
 
 Surface and Volume Properties
  Accessible surface: 450.788  Positive charged surface: 277.383  Negative charged surface: 173.405  Volume: 210.25
  Hydrophobic surface: 232.819  Hydrophilic surface: 217.969
 
 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


MMs03384276
PUBCHEM-ZINC05783353