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ENAMINE-ZINC05175756

 MMsINC code: MMs01595154
Type: Neutral
Formula: C12H16NO3-
SMILES:   O=C(NCCC=1CCCCC=1)\C=C\C(=O)[O-]
InChI:   InChI=1/C12H17NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h4,6-7H,1-3,5,8-9H2,(H,13,14)(H,15,16)/p-1/b7-6+

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Potential Energy
Epot(MMFF94)=-2.27808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.264 g/mol  logS: -2.49257  SlogP: 0.2992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498721  Sterimol/B1: 3.32289  Sterimol/B2: 3.32758  Sterimol/B3: 3.50974
  Sterimol/B4: 3.78298  Sterimol/L: 16.734 
 
 Surface and Volume Properties
  Accessible surface: 476.407  Positive charged surface: 299.153  Negative charged surface: 177.255  Volume: 222.75
  Hydrophobic surface: 293.001  Hydrophilic surface: 183.406
 
 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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Ions/Tautomers related molecules


MMs01595155
ENAMINE-ZINC05175756