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PUBCHEM-ZINC05382462

 MMsINC code: MMs03252993
Type: Ionized
Formula: C16H22NO3-
SMILES:   O=C(NCCC=1CCCCC=1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C16H23NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h4-6,13-14H,1-3,7-11H2,(H,17,18)(H,19,20)/p-1/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=-4.61857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -1.91821  SlogP: 1.3254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874377  Sterimol/B1: 3.63451  Sterimol/B2: 4.16261  Sterimol/B3: 4.3059
  Sterimol/B4: 4.43817  Sterimol/L: 15.1329 
 
 Surface and Volume Properties
  Accessible surface: 524.081  Positive charged surface: 367.412  Negative charged surface: 156.669  Volume: 279.5
  Hydrophobic surface: 392.289  Hydrophilic surface: 131.792
 
 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:


MMs03252992
PUBCHEM-ZINC05382462