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NCID-ZINC01663480

 MMsINC code: MMs02299879
Type: Neutral
Formula: C15H17NO3
SMILES:   O(Cc1ccccc1)C=1C(=O)C=CN(CCO)C=1C
InChI:   InChI=1/C15H17NO3/c1-12-15(14(18)7-8-16(12)9-10-17)19-11-13-5-3-2-4-6-13/h2-8,17H,9-11H2,1H3

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Potential Energy
Epot(MMFF94)=78.2348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -2.47169  SlogP: 2.0918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0556975  Sterimol/B1: 2.42163  Sterimol/B2: 3.05551  Sterimol/B3: 3.42982
  Sterimol/B4: 6.59721  Sterimol/L: 14.8744 
 
 Surface and Volume Properties
  Accessible surface: 495.978  Positive charged surface: 311.277  Negative charged surface: 184.701  Volume: 257.875
  Hydrophobic surface: 397.361  Hydrophilic surface: 98.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.