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PUBCHEM-ZINC00012980

 MMsINC code: MMs02626518
Type: Neutral
Formula: C16H16N2O2
SMILES:   O(Cc1[nH]cnc1)CC(O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H16N2O2/c19-16(10-20-9-13-8-17-11-18-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-8,11,16,19H,9-10H2,(H,17,18)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=72.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.70146  SlogP: 3.175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565729  Sterimol/B1: 2.57785  Sterimol/B2: 3.13692  Sterimol/B3: 3.4017
  Sterimol/B4: 7.20926  Sterimol/L: 16.0522 
 
 Surface and Volume Properties
  Accessible surface: 517.28  Positive charged surface: 339.716  Negative charged surface: 167.626  Volume: 265.375
  Hydrophobic surface: 416.313  Hydrophilic surface: 100.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.