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ASINEX-ZINC02570802

 MMsINC code: MMs00275086
Type: Ionized
Formula: C13H18NO3-
SMILES:   O=C(NCC(C)C)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C13H19NO3/c1-7(2)6-14-12(15)10-8-3-4-9(5-8)11(10)13(16)17/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)/p-1/t8-,9+,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=27.8919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.291 g/mol  logS: -1.09479  SlogP: -0.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125368  Sterimol/B1: 3.05708  Sterimol/B2: 3.46661  Sterimol/B3: 3.80833
  Sterimol/B4: 5.24812  Sterimol/L: 12.8736 
 
 Surface and Volume Properties
  Accessible surface: 447.129  Positive charged surface: 306.053  Negative charged surface: 141.076  Volume: 232.25
  Hydrophobic surface: 299.352  Hydrophilic surface: 147.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00275085
ASINEX-ZINC02570802