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CHEMBRIDGE-ZINC00615483

 MMsINC code: MMs00634386
Type: Neutral
Formula: C18H14N2O3
SMILES:   O1c2c(C=C(c3[nH]c4c(n3)cccc4)C1=O)cccc2OCC
InChI:   InChI=1/C18H14N2O3/c1-2-22-15-9-5-6-11-10-12(18(21)23-16(11)15)17-19-13-7-3-4-8-14(13)20-17/h3-10H,2H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -5.1776  SlogP: 3.4212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00644026  Sterimol/B1: 2.11544  Sterimol/B2: 2.43815  Sterimol/B3: 2.76979
  Sterimol/B4: 7.24787  Sterimol/L: 17.9473 
 
 Surface and Volume Properties
  Accessible surface: 549.978  Positive charged surface: 327.474  Negative charged surface: 222.504  Volume: 285.375
  Hydrophobic surface: 435.984  Hydrophilic surface: 113.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.