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NCID-ZINC04830831

 MMsINC code: MMs02410860
Type: Neutral
Formula: C21H14N2O7
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c([N+](=O)[O-])ccc3O)c(Nc2cc(ccc2)CO)cc
1
InChI:   InChI=1/C21H14N2O7/c24-9-10-2-1-3-11(8-10)22-12-4-6-14(25)18-16(12)20(27)19-15(26)7-5-13(23(29)30)17(19)21(18)28/h1-8,22,24-26H,9H2

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Potential Energy
Epot(MMFF94)=148.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.35 g/mol  logS: -5.34267  SlogP: 3.2837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830968  Sterimol/B1: 2.49763  Sterimol/B2: 5.37935  Sterimol/B3: 5.74318
  Sterimol/B4: 6.58092  Sterimol/L: 17.1568 
 
 Surface and Volume Properties
  Accessible surface: 604.716  Positive charged surface: 343.845  Negative charged surface: 260.871  Volume: 341.875
  Hydrophobic surface: 336.022  Hydrophilic surface: 268.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.