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NANOSIN-ZINC01504563

 MMsINC code: MMs02194601
Type: Neutral
Formula: C21H22N2O7
SMILES:   o1c(ccc1C(OCC)=O)-c1c(n[nH]c1C(OCC)=O)-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C21H22N2O7/c1-4-11-9-12(14(25)10-13(11)24)18-17(19(23-22-18)21(27)29-6-3)15-7-8-16(30-15)20(26)28-5-2/h7-10,24-25H,4-6H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=74.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.414 g/mol  logS: -5.88544  SlogP: 3.66367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172796  Sterimol/B1: 2.74776  Sterimol/B2: 4.18643  Sterimol/B3: 6.48327
  Sterimol/B4: 7.77442  Sterimol/L: 16.2267 
 
 Surface and Volume Properties
  Accessible surface: 705.546  Positive charged surface: 467.785  Negative charged surface: 237.761  Volume: 377.625
  Hydrophobic surface: 420.963  Hydrophilic surface: 284.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.