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CHEMBRIDGE-ZINC02819373

 MMsINC code: MMs00718545
Type: Ionized
Formula: C16H26NO3-
SMILES:   O=C(NC1CCCCCCC1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C16H27NO3/c18-15(13-10-6-7-11-14(13)16(19)20)17-12-8-4-2-1-3-5-9-12/h12-14H,1-11H2,(H,17,18)(H,19,20)/p-1/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -3.61676  SlogP: 1.7718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577456  Sterimol/B1: 3.01033  Sterimol/B2: 3.34883  Sterimol/B3: 3.8461
  Sterimol/B4: 5.43942  Sterimol/L: 15.0972 
 
 Surface and Volume Properties
  Accessible surface: 509.216  Positive charged surface: 379.891  Negative charged surface: 129.325  Volume: 286.75
  Hydrophobic surface: 427.438  Hydrophilic surface: 81.778
 
 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:


MMs00718544
CHEMBRIDGE-ZINC02819373