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PUBCHEM-ZINC05140065

MMsINC code: MMs03211889

Type: Neutral
Formula: C21H18N2O4
SMILES:   O1CC2=C(C=C3N(C(c4c3nc3c(c4)cccc3)C)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C21H18N2O4/c1-3-21(26)15-9-17-18-13(8-12-6-4-5-7-16(12)22-18)11(2)23(17)19(24)14(15)10-27-20(21)25/h4-9,11,26H,3,10H2,1-2H3/t11-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.385 g/mol  logS: -4.74475  SlogP: 2.5825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440371  Sterimol/B1: 2.47939  Sterimol/B2: 2.6808  Sterimol/B3: 4.16647
  Sterimol/B4: 7.83115  Sterimol/L: 16.1204 
 
 Surface and Volume Properties
  Accessible surface: 572.12  Positive charged surface: 336.293  Negative charged surface: 230.667  Volume: 329.125
  Hydrophobic surface: 389.726  Hydrophilic surface: 182.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.