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NIH-ZINC06530762

MMsINC code: MMs02539421

Type: Neutral
Formula: C16H19NO3
SMILES:   OC=1CC(CC(=O)C=1\C=N\CCCO)c1ccccc1
InChI:   InChI=1/C16H19NO3/c18-8-4-7-17-11-14-15(19)9-13(10-16(14)20)12-5-2-1-3-6-12/h1-3,5-6,11,13,18-19H,4,7-10H2/b17-11+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=66.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -1.85454  SlogP: 2.3984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0502914  Sterimol/B1: 2.89156  Sterimol/B2: 3.21015  Sterimol/B3: 3.31276
  Sterimol/B4: 4.83938  Sterimol/L: 18.3519 
 
 Surface and Volume Properties
  Accessible surface: 537.642  Positive charged surface: 356.763  Negative charged surface: 180.879  Volume: 273.5
  Hydrophobic surface: 394.574  Hydrophilic surface: 143.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.