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ASINEX-ZINC00299865

 MMsINC code: MMs00113356
Type: Neutral
Formula: C20H19NO3
SMILES:   OC1(c2c(N(CC=C)C1=O)cccc2)C(C(=O)c1ccccc1)C
InChI:   InChI=1/C20H19NO3/c1-3-13-21-17-12-8-7-11-16(17)20(24,19(21)23)14(2)18(22)15-9-5-4-6-10-15/h3-12,14,24H,1,13H2,2H3/t14-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -4.08001  SlogP: 3.2373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164306  Sterimol/B1: 2.47063  Sterimol/B2: 4.22799  Sterimol/B3: 4.30317
  Sterimol/B4: 8.88048  Sterimol/L: 14.4713 
 
 Surface and Volume Properties
  Accessible surface: 555.248  Positive charged surface: 312.816  Negative charged surface: 242.432  Volume: 316.125
  Hydrophobic surface: 413.684  Hydrophilic surface: 141.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.