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PUBCHEM-ZINC06042071

 MMsINC code: MMs03508955
Type: Ionized
Formula: C21H34NO3-
SMILES:   O=C(N(CCCCCC)CCCCCC)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C21H35NO3/c1-3-5-7-9-13-22(14-10-8-6-4-2)20(23)18-16-11-12-17(15-16)19(18)21(24)25/h11-12,16-19H,3-10,13-15H2,1-2H3,(H,24,25)/p-1/t16-,17+,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=48.9357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.507 g/mol  logS: -4.40733  SlogP: 3.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929704  Sterimol/B1: 3.2624  Sterimol/B2: 4.18303  Sterimol/B3: 5.41013
  Sterimol/B4: 9.20963  Sterimol/L: 17.853 
 
 Surface and Volume Properties
  Accessible surface: 690.26  Positive charged surface: 509.616  Negative charged surface: 180.643  Volume: 379.125
  Hydrophobic surface: 536.583  Hydrophilic surface: 153.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03508954
PUBCHEM-ZINC06042071