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NCID-ZINC03633599

 MMsINC code: MMs02380877
Type: Neutral
Formula: C13H17NO3
SMILES:   O1CCCCC1COC(=O)Nc1ccccc1
InChI:   InChI=1/C13H17NO3/c15-13(14-11-6-2-1-3-7-11)17-10-12-8-4-5-9-16-12/h1-3,6-7,12H,4-5,8-10H2,(H,14,15)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=37.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.56058  SlogP: 2.8042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435043  Sterimol/B1: 3.19657  Sterimol/B2: 3.26245  Sterimol/B3: 3.431
  Sterimol/B4: 4.05622  Sterimol/L: 16.2075 
 
 Surface and Volume Properties
  Accessible surface: 485.711  Positive charged surface: 344.801  Negative charged surface: 140.911  Volume: 231.375
  Hydrophobic surface: 416.294  Hydrophilic surface: 69.417
 
 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.