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PUBCHEM-ZINC05468604

 MMsINC code: MMs03278515
Type: Ionized
Formula: C11H16NO3-
SMILES:   O=C(NCCC)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C11H17NO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h3-4,8-9H,2,5-7H2,1H3,(H,12,13)(H,14,15)/p-1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=-12.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -0.47984  SlogP: -0.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127048  Sterimol/B1: 3.24335  Sterimol/B2: 3.70437  Sterimol/B3: 3.73063
  Sterimol/B4: 5.46263  Sterimol/L: 12.1602 
 
 Surface and Volume Properties
  Accessible surface: 422.988  Positive charged surface: 283.502  Negative charged surface: 139.486  Volume: 207.625
  Hydrophobic surface: 280.517  Hydrophilic surface: 142.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03278514
PUBCHEM-ZINC05468604