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PUBCHEM-ZINC00461598

 MMsINC code: MMs02687311
Type: Ionized
Formula: C13H20NO3-
SMILES:   O=C(NC1CCCC1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C13H21NO3/c15-12(14-9-5-1-2-6-9)10-7-3-4-8-11(10)13(16)17/h9-11H,1-8H2,(H,14,15)(H,16,17)/p-1/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.73876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.307 g/mol  logS: -2.0711  SlogP: 0.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605634  Sterimol/B1: 2.75787  Sterimol/B2: 3.16268  Sterimol/B3: 4.51768
  Sterimol/B4: 4.59154  Sterimol/L: 13.612 
 
 Surface and Volume Properties
  Accessible surface: 456.596  Positive charged surface: 334.897  Negative charged surface: 121.699  Volume: 234.625
  Hydrophobic surface: 367.098  Hydrophilic surface: 89.498
 
 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:


MMs02687310
PUBCHEM-ZINC00461598