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NCID-ZINC05700516

 MMsINC code: MMs02486728
Type: Neutral
Formula: C16H15NO2
SMILES:   O1N=C(C(O)C1(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H15NO2/c1-16(13-10-6-3-7-11-13)15(18)14(17-19-16)12-8-4-2-5-9-12/h2-11,15,18H,1H3/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=96.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.301 g/mol  logS: -3.95875  SlogP: 3.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187353  Sterimol/B1: 2.36891  Sterimol/B2: 3.83498  Sterimol/B3: 3.90035
  Sterimol/B4: 7.1531  Sterimol/L: 13.1051 
 
 Surface and Volume Properties
  Accessible surface: 475.673  Positive charged surface: 258.559  Negative charged surface: 217.113  Volume: 252
  Hydrophobic surface: 392.331  Hydrophilic surface: 83.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.