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CHEMBRIDGE-ZINC04651508

 MMsINC code: MMs00774419
Type: Ionized
Formula: C16H24NO3-
SMILES:   O=C(NC1CCCCC1)C1CC(C)=C(CC1C(=O)[O-])C
InChI:   InChI=1/C16H25NO3/c1-10-8-13(14(16(19)20)9-11(10)2)15(18)17-12-6-4-3-5-7-12/h12-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=-2.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.372 g/mol  logS: -2.0828  SlogP: 1.5478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164078  Sterimol/B1: 2.33053  Sterimol/B2: 3.57325  Sterimol/B3: 4.72506
  Sterimol/B4: 6.75832  Sterimol/L: 13.92 
 
 Surface and Volume Properties
  Accessible surface: 508.115  Positive charged surface: 365.472  Negative charged surface: 142.643  Volume: 283
  Hydrophobic surface: 418.629  Hydrophilic surface: 89.486
 
 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:


MMs00774418
CHEMBRIDGE-ZINC04651508