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IBS-ZINC04042301

 MMsINC code: MMs01877116
Type: Neutral
Formula: C21H16N2O7
SMILES:   O(C)c1cc2c([nH]c(C(O)=O)c2CCN2C(=O)c3c(ccc(c3)C(O)=O)C2=O)cc
1
InChI:   InChI=1/C21H16N2O7/c1-30-11-3-5-16-14(9-11)12(17(22-16)21(28)29)6-7-23-18(24)13-4-2-10(20(26)27)8-15(13)19(23)25/h2-5,8-9,22H,6-7H2,1H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.366 g/mol  logS: -4.1961  SlogP: 2.41157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123304  Sterimol/B1: 2.54771  Sterimol/B2: 2.57225  Sterimol/B3: 2.92757
  Sterimol/B4: 10.4226  Sterimol/L: 18.7404 
 
 Surface and Volume Properties
  Accessible surface: 636.701  Positive charged surface: 386.63  Negative charged surface: 245.062  Volume: 350.25
  Hydrophobic surface: 355.809  Hydrophilic surface: 280.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs01877117
IBS-ZINC04042301