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PUBCHEM-ZINC04551754

 MMsINC code: MMs03133107
Type: Ionized
Formula: C16H28NO3-
SMILES:   O=C(NC1CCCCCCCCCCC1)CCC(=O)[O-]
InChI:   InChI=1/C16H29NO3/c18-15(12-13-16(19)20)17-14-10-8-6-4-2-1-3-5-7-9-11-14/h14H,1-13H2,(H,17,18)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=24.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.404 g/mol  logS: -4.3457  SlogP: 2.306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266086  Sterimol/B1: 2.85053  Sterimol/B2: 4.96956  Sterimol/B3: 5.35934
  Sterimol/B4: 5.96411  Sterimol/L: 14.5796 
 
 Surface and Volume Properties
  Accessible surface: 530.701  Positive charged surface: 380.707  Negative charged surface: 149.994  Volume: 302.75
  Hydrophobic surface: 403.747  Hydrophilic surface: 126.954
 
 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:


MMs03133106
PUBCHEM-ZINC04551754