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ASINEX-ZINC00411613

 MMsINC code: MMs00129140
Type: Neutral
Formula: C18H13NO2
SMILES:   OC(=O)c1c2CCc3c(-c2nc2c1cccc2)cccc3
InChI:   InChI=1/C18H13NO2/c20-18(21)16-13-7-3-4-8-15(13)19-17-12-6-2-1-5-11(12)9-10-14(16)17/h1-8H,9-10H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.307 g/mol  logS: -4.87035  SlogP: 3.69854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269596  Sterimol/B1: 2.96176  Sterimol/B2: 3.20617  Sterimol/B3: 3.9594
  Sterimol/B4: 6.39105  Sterimol/L: 14.2261 
 
 Surface and Volume Properties
  Accessible surface: 484.947  Positive charged surface: 263.711  Negative charged surface: 211.742  Volume: 260.75
  Hydrophobic surface: 384.183  Hydrophilic surface: 100.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00129141
ASINEX-ZINC00411613