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PUBCHEM-ZINC03018339

 MMsINC code: MMs02980660
Type: Neutral
Formula: C10H18ClNO3
SMILES:   ClCCCC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C10H18ClNO3/c1-3-7(2)9(10(14)15)12-8(13)5-4-6-11/h7,9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=32.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.711 g/mol  logS: -1.85389  SlogP: 1.6209  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809477  Sterimol/B1: 2.30868  Sterimol/B2: 2.48301  Sterimol/B3: 4.05493
  Sterimol/B4: 5.34933  Sterimol/L: 15.6497 
 
 Surface and Volume Properties
  Accessible surface: 460.223  Positive charged surface: 285.101  Negative charged surface: 175.122  Volume: 223.5
  Hydrophobic surface: 243.418  Hydrophilic surface: 216.805
 
 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


MMs02980661
PUBCHEM-ZINC03018339