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NCID-ZINC05721784

 MMsINC code: MMs02488877
Type: Neutral
Formula: C11H11NO3
SMILES:   O1CCC(C(=O)c2ccccc2N)C1=O
InChI:   InChI=1/C11H11NO3/c12-9-4-2-1-3-7(9)10(13)8-5-6-15-11(8)14/h1-4,8H,5-6,12H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=46.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.92593  SlogP: 1.0146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614264  Sterimol/B1: 2.5467  Sterimol/B2: 3.0782  Sterimol/B3: 3.7381
  Sterimol/B4: 6.04825  Sterimol/L: 12.1902 
 
 Surface and Volume Properties
  Accessible surface: 388.29  Positive charged surface: 243.97  Negative charged surface: 144.32  Volume: 190.125
  Hydrophobic surface: 259.709  Hydrophilic surface: 128.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.