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PUBCHEM-ZINC05375013

 MMsINC code: MMs03250298
Type: Ionized
Formula: C20H32NO3-
SMILES:   O=C(NC1CCCCCCCCCCC1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C20H33NO3/c22-19(17-14-10-11-15-18(17)20(23)24)21-16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,16-18H,1-9,12-15H2,(H,21,22)(H,23,24)/p-1/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=16.8832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.48 g/mol  logS: -4.51332  SlogP: 3.1082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768967  Sterimol/B1: 2.93262  Sterimol/B2: 4.47416  Sterimol/B3: 4.48496
  Sterimol/B4: 5.97377  Sterimol/L: 16.6328 
 
 Surface and Volume Properties
  Accessible surface: 576.511  Positive charged surface: 418.904  Negative charged surface: 157.607  Volume: 354.375
  Hydrophobic surface: 465.965  Hydrophilic surface: 110.546
 
 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:


MMs03250297
PUBCHEM-ZINC05375013