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ENAMINE-ZINC05058970

 MMsINC code: MMs01579869
Type: Neutral
Formula: C18H18N2O7
SMILES:   O(C(=O)c1cc([N+](=O)[O-])ccc1)C(C(=O)c1[nH]c(C)c(C(OC)=O)c1C
)C
InChI:   InChI=1/C18H18N2O7/c1-9-14(18(23)26-4)10(2)19-15(9)16(21)11(3)27-17(22)12-6-5-7-13(8-12)20(24)25/h5-8,11,19H,1-4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=100.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.349 g/mol  logS: -4.43503  SlogP: 2.75454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558962  Sterimol/B1: 2.17121  Sterimol/B2: 3.92143  Sterimol/B3: 4.55846
  Sterimol/B4: 7.07847  Sterimol/L: 19.874 
 
 Surface and Volume Properties
  Accessible surface: 642.006  Positive charged surface: 344.255  Negative charged surface: 297.751  Volume: 332.25
  Hydrophobic surface: 430.139  Hydrophilic surface: 211.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.