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NCID-ZINC05461289

 MMsINC code: MMs02463910
Type: Neutral
Formula: C13H14N2O3
SMILES:   O(C)C1Nc2c(cccc2O)C(=O)N(C1)CC#C
InChI:   InChI=1/C13H14N2O3/c1-3-7-15-8-11(18-2)14-12-9(13(15)17)5-4-6-10(12)16/h1,4-6,11,14,16H,7-8H2,2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=109.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -1.95039  SlogP: 0.865608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171706  Sterimol/B1: 2.14231  Sterimol/B2: 3.00621  Sterimol/B3: 4.30629
  Sterimol/B4: 8.34248  Sterimol/L: 12.0891 
 
 Surface and Volume Properties
  Accessible surface: 445.169  Positive charged surface: 289.488  Negative charged surface: 155.681  Volume: 235.75
  Hydrophobic surface: 336.271  Hydrophilic surface: 108.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.