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PUBCHEM-ZINC05581583

 MMsINC code: MMs03313510
Type: Neutral
Formula: C11H11NO3
SMILES:   O1CCC(C(=O)c2ccccc2N)=C1O
InChI:   InChI=1/C11H11NO3/c12-9-4-2-1-3-7(9)10(13)8-5-6-15-11(8)14/h1-4,14H,5-6,12H2

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Potential Energy
Epot(MMFF94)=63.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.70774  SlogP: 1.6414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198598  Sterimol/B1: 2.75935  Sterimol/B2: 3.04704  Sterimol/B3: 4.26387
  Sterimol/B4: 4.98313  Sterimol/L: 11.5055 
 
 Surface and Volume Properties
  Accessible surface: 391.056  Positive charged surface: 258.114  Negative charged surface: 132.942  Volume: 190.375
  Hydrophobic surface: 259.491  Hydrophilic surface: 131.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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: no related molecules available.