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ASINEX-ZINC00135413

 MMsINC code: MMs00081010
Type: Neutral
Formula: C17H18N2O5
SMILES:   O1C(C)=C(C(OC)=O)C(C(C#N)=C1N)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H18N2O5/c1-9-14(17(20)23-4)15(11(8-18)16(19)24-9)10-5-6-12(21-2)13(7-10)22-3/h5-7,15H,19H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.34 g/mol  logS: -3.58728  SlogP: 1.95848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38643  Sterimol/B1: 3.46206  Sterimol/B2: 5.13485  Sterimol/B3: 6.1715
  Sterimol/B4: 6.28832  Sterimol/L: 12.8008 
 
 Surface and Volume Properties
  Accessible surface: 575.445  Positive charged surface: 415.819  Negative charged surface: 159.625  Volume: 306.5
  Hydrophobic surface: 407.207  Hydrophilic surface: 168.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.