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NCID-ZINC01699838

 MMsINC code: MMs02329778
Type: Neutral
Formula: C13H13NO
SMILES:   O=C1NC(=CC=C1)CCc1ccccc1
InChI:   InChI=1/C13H13NO/c15-13-8-4-7-12(14-13)10-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=35.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.253 g/mol  logS: -2.70043  SlogP: 2.18907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285877  Sterimol/B1: 2.61021  Sterimol/B2: 2.91034  Sterimol/B3: 3.61387
  Sterimol/B4: 4.0189  Sterimol/L: 14.2325 
 
 Surface and Volume Properties
  Accessible surface: 425.251  Positive charged surface: 233.306  Negative charged surface: 191.946  Volume: 206.5
  Hydrophobic surface: 353.593  Hydrophilic surface: 71.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.