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NCID-ZINC01687884

 MMsINC code: MMs02320529
Type: Neutral
Formula: C21H17NO3
SMILES:   O(C(=O)c1ccc(N)cc1)CC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H17NO3/c22-19-12-10-18(11-13-19)21(24)25-14-20(23)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-13H,14,22H2

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Potential Energy
Epot(MMFF94)=106.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -6.01312  SlogP: 3.9755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00118874  Sterimol/B1: 2.37361  Sterimol/B2: 2.37652  Sterimol/B3: 3.64382
  Sterimol/B4: 4.54762  Sterimol/L: 21.6529 
 
 Surface and Volume Properties
  Accessible surface: 609.367  Positive charged surface: 316.564  Negative charged surface: 281.733  Volume: 325.125
  Hydrophobic surface: 476.424  Hydrophilic surface: 132.943
 
 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.