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IBS-ZINC04042301

 MMsINC code: MMs01877117
Type: Ionized
Formula: C21H14N2O7-2
SMILES:   O(C)c1cc2c([nH]c(C(=O)[O-])c2CCN2C(=O)c3c(ccc(c3)C(=O)[O-])C
2=O)cc1
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)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.35 g/mol  logS: -4.717  SlogP: -0.25783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194987  Sterimol/B1: 2.57505  Sterimol/B2: 2.81954  Sterimol/B3: 3.00886
  Sterimol/B4: 9.97382  Sterimol/L: 18.3072 
 
 Surface and Volume Properties
  Accessible surface: 624.448  Positive charged surface: 326.964  Negative charged surface: 292.738  Volume: 347
  Hydrophobic surface: 357.456  Hydrophilic surface: 266.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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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Parent related molecule:


MMs01877116
IBS-ZINC04042301