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MAYBRIDGE-ZINC04389527

 MMsINC code: MMs02173694
Type: Neutral
Formula: C18H14N2O3
SMILES:   o1cncc1-c1ccc(N2C(=O)C3C(C4CC3C=C4)C2=O)cc1
InChI:   InChI=1/C18H14N2O3/c21-17-15-11-1-2-12(7-11)16(15)18(22)20(17)13-5-3-10(4-6-13)14-8-19-9-23-14/h1-6,8-9,11-12,15-16H,7H2/t11-,12+,15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -3.57148  SlogP: 2.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333595  Sterimol/B1: 2.744  Sterimol/B2: 3.18552  Sterimol/B3: 3.63523
  Sterimol/B4: 5.29942  Sterimol/L: 16.5596 
 
 Surface and Volume Properties
  Accessible surface: 510.949  Positive charged surface: 326.618  Negative charged surface: 184.331  Volume: 278.625
  Hydrophobic surface: 347.614  Hydrophilic surface: 163.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.