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PUBCHEM-ZINC06293153

 MMsINC code: MMs03660633
Type: Ionized
Formula: C17H26NO4-
SMILES:   O1CCCC1CN(C(=O)C1CCCCC1C(=O)[O-])CC1CC1
InChI:   InChI=1/C17H27NO4/c19-16(14-5-1-2-6-15(14)17(20)21)18(10-12-7-8-12)11-13-4-3-9-22-13/h12-15H,1-11H2,(H,20,21)/p-1/t13-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=41.1749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.398 g/mol  logS: -2.33292  SlogP: 0.9603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175699  Sterimol/B1: 2.32295  Sterimol/B2: 3.37738  Sterimol/B3: 6.87378
  Sterimol/B4: 7.34787  Sterimol/L: 14.2221 
 
 Surface and Volume Properties
  Accessible surface: 560.21  Positive charged surface: 407.749  Negative charged surface: 152.461  Volume: 311.25
  Hydrophobic surface: 430.502  Hydrophilic surface: 129.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03660632
PUBCHEM-ZINC06293153