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NCID-ZINC01633834

 MMsINC code: MMs02277949
Type: Neutral
Formula: C17H20IN3O7
SMILES:   IC1=CN(C2OC(CO)C(N(O)Cc3ccc(OC)cc3)C2O)C(=O)NC1=O
InChI:   InChI=1/C17H20IN3O7/c1-27-10-4-2-9(3-5-10)6-21(26)13-12(8-22)28-16(14(13)23)20-7-11(18)15(24)19-17(20)25/h2-5,7,12-14,16,22-23,26H,6,8H2,1H3,(H,19,24,25)/t12-,13-,14+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=98.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.265 g/mol  logS: -3.33662  SlogP: 0.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109769  Sterimol/B1: 4.01436  Sterimol/B2: 4.65536  Sterimol/B3: 4.76456
  Sterimol/B4: 7.19317  Sterimol/L: 17.7865 
 
 Surface and Volume Properties
  Accessible surface: 662.46  Positive charged surface: 372.071  Negative charged surface: 290.388  Volume: 362.5
  Hydrophobic surface: 407.372  Hydrophilic surface: 255.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.