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PUBCHEM-ZINC06262140

 MMsINC code: MMs03645211
Type: Ionized
Formula: C11H16NO3-
SMILES:   O=C(NCCCC(=O)[O-])CCCC#CC
InChI:   InChI=1/C11H17NO3/c1-2-3-4-5-7-10(13)12-9-6-8-11(14)15/h4-9H2,1H3,(H,12,13)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=-1.82176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -1.6312  SlogP: -0.173692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176429  Sterimol/B1: 2.37855  Sterimol/B2: 2.38171  Sterimol/B3: 2.66642
  Sterimol/B4: 3.96638  Sterimol/L: 18.7479 
 
 Surface and Volume Properties
  Accessible surface: 487.584  Positive charged surface: 311.121  Negative charged surface: 176.463  Volume: 216.5
  Hydrophobic surface: 297.369  Hydrophilic surface: 190.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03645210
PUBCHEM-ZINC06262140