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NCID-ZINC05492639

 MMsINC code: MMs02466100
Type: Ionized
Formula: C18H34NO3-
SMILES:   O=C(NCC(=O)[O-])CCCCCCCCCCCCC(C)C
InChI:   InChI=1/C18H35NO3/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-17(20)19-15-18(21)22/h16H,3-15H2,1-2H3,(H,19,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=13.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.474 g/mol  logS: -6.92639  SlogP: 3.1897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011125  Sterimol/B1: 2.34249  Sterimol/B2: 2.53543  Sterimol/B3: 3.44623
  Sterimol/B4: 4.87734  Sterimol/L: 26.64 
 
 Surface and Volume Properties
  Accessible surface: 710.986  Positive charged surface: 530.583  Negative charged surface: 180.403  Volume: 349.5
  Hydrophobic surface: 531.345  Hydrophilic surface: 179.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02466099
NCID-ZINC05492639