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PUBCHEM-ZINC01346720

 MMsINC code: MMs02798286
Type: Ionized
Formula: C14H23N2O3-
SMILES:   O=C([O-])C1(NC(=O)NC2CCCCC2)CCCCC1
InChI:   InChI=1/C14H24N2O3/c17-12(18)14(9-5-2-6-10-14)16-13(19)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,17,18)(H2,15,16,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -2.8029  SlogP: 1.0711  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919648  Sterimol/B1: 3.4106  Sterimol/B2: 3.89788  Sterimol/B3: 3.93741
  Sterimol/B4: 5.01923  Sterimol/L: 14.5178 
 
 Surface and Volume Properties
  Accessible surface: 510.168  Positive charged surface: 369.438  Negative charged surface: 140.73  Volume: 266.875
  Hydrophobic surface: 398.837  Hydrophilic surface: 111.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02798285
PUBCHEM-ZINC01346720