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NCID-ZINC01600623

 MMsINC code: MMs02253723
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-/m1/s1

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Potential Energy
Epot(MMFF94)=37.3455 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: 0.0223375  Sterimol/B1: 2.79551  Sterimol/B2: 3.03347  Sterimol/B3: 3.50535
  Sterimol/B4: 4.32867  Sterimol/L: 16.2805 
 
 Surface and Volume Properties
  Accessible surface: 483.304  Positive charged surface: 342.294  Negative charged surface: 141.01  Volume: 234.375
  Hydrophobic surface: 412.328  Hydrophilic surface: 70.976
 
 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.