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PUBCHEM-ZINC00266719

 MMsINC code: MMs02648134
Type: Ionized
Formula: C11H16NO3-
SMILES:   O=C1N(C(CC1)C(=O)[O-])C1CCCCC1
InChI:   InChI=1/C11H17NO3/c13-10-7-6-9(11(14)15)12(10)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,14,15)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -1.61708  SlogP: 0.06  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182395  Sterimol/B1: 3.25151  Sterimol/B2: 3.37844  Sterimol/B3: 3.61909
  Sterimol/B4: 4.6673  Sterimol/L: 11.5435 
 
 Surface and Volume Properties
  Accessible surface: 400.083  Positive charged surface: 266.004  Negative charged surface: 134.079  Volume: 201.625
  Hydrophobic surface: 296.613  Hydrophilic surface: 103.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02648133
PUBCHEM-ZINC00266719