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NCID-ZINC01721480

 MMsINC code: MMs02346229
Type: Neutral
Formula: C18H21N3O7
SMILES:   O(C)C1=C(C)C(=O)c2n3c(C(O)C(N(C(=O)C)C)C3)c(c2C1=O)COC(=O)N
InChI:   InChI=1/C18H21N3O7/c1-7-14(23)13-11(16(25)17(7)27-4)9(6-28-18(19)26)12-15(24)10(5-21(12)13)20(3)8(2)22/h10,15,24H,5-6H2,1-4H3,(H2,19,26)/t10-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=75.3639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.38 g/mol  logS: -1.71853  SlogP: 0.905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152735  Sterimol/B1: 2.10966  Sterimol/B2: 2.8674  Sterimol/B3: 5.6597
  Sterimol/B4: 10.3695  Sterimol/L: 15.9406 
 
 Surface and Volume Properties
  Accessible surface: 622.822  Positive charged surface: 430.133  Negative charged surface: 192.689  Volume: 344.375
  Hydrophobic surface: 345.811  Hydrophilic surface: 277.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.