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PUBCHEM-ZINC00266721

 MMsINC code: MMs02648136
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4555 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: 0.199111  Sterimol/B1: 3.25631  Sterimol/B2: 3.67472  Sterimol/B3: 3.76033
  Sterimol/B4: 4.75371  Sterimol/L: 11.5323 
 
 Surface and Volume Properties
  Accessible surface: 403.295  Positive charged surface: 270.827  Negative charged surface: 132.468  Volume: 202.625
  Hydrophobic surface: 297.225  Hydrophilic surface: 106.07
 
 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:


MMs02648135
PUBCHEM-ZINC00266721