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PUBCHEM-ZINC02030260

 MMsINC code: MMs02858822
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(NC(CCCC)C(=O)[O-])CC
InChI:   InChI=1/C9H17NO3/c1-3-5-6-7(9(12)13)10-8(11)4-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=15.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.78795  SlogP: -0.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946399  Sterimol/B1: 2.18087  Sterimol/B2: 2.93734  Sterimol/B3: 3.11433
  Sterimol/B4: 7.8673  Sterimol/L: 11.743 
 
 Surface and Volume Properties
  Accessible surface: 417.254  Positive charged surface: 277.341  Negative charged surface: 139.913  Volume: 189.25
  Hydrophobic surface: 257.862  Hydrophilic surface: 159.392
 
 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:


MMs02858821
PUBCHEM-ZINC02030260