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PUBCHEM-ZINC00098501

MMsINC code: MMs02632628

Type: Neutral
Formula: C17H16N2O4
SMILES:   O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H16N2O4/c20-13(9-19-11-18-15-3-1-2-4-16(15)19)10-23-14-7-5-12(6-8-14)17(21)22/h1-8,11,13,20H,9-10H2,(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.4245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.325 g/mol  logS: -3.31017  SlogP: 2.4408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537857  Sterimol/B1: 2.99591  Sterimol/B2: 3.39177  Sterimol/B3: 4.08594
  Sterimol/B4: 6.40024  Sterimol/L: 18.3176 
 
 Surface and Volume Properties
  Accessible surface: 562.603  Positive charged surface: 335.839  Negative charged surface: 226.764  Volume: 290
  Hydrophobic surface: 392.97  Hydrophilic surface: 169.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02632629
PUBCHEM-ZINC00098501