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NCID-ZINC05722283

MMsINC code: MMs02489197

Type: Ionized
Formula: C21H30N5O11-
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)CO)CO)C(=O)NC(C(=O)NC(C(=O)[
O-])CO)CO
InChI:   InChI=1/C21H31N5O11/c22-12(6-27)17(32)24-14(7-28)19(34)23-13(5-10-1-3-11(31)4-2-10)18(33)25-15(8-29)20(35)26-16(9-30)21(36)37/h1-4,12-16,27-31H,5-9,22H2,(H,23,34)(H,24,32)(H,25,33)(H,26,35)(H,36,37)/p-1/t12-,13-,14-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.495 g/mol  logS: -0.88573  SlogP: -7.07973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471752  Sterimol/B1: 3.08445  Sterimol/B2: 3.09039  Sterimol/B3: 4.70511
  Sterimol/B4: 8.09427  Sterimol/L: 21.6411 
 
 Surface and Volume Properties
  Accessible surface: 766.734  Positive charged surface: 468.554  Negative charged surface: 298.18  Volume: 459.5
  Hydrophobic surface: 342.367  Hydrophilic surface: 424.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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MMs02489196
NCID-ZINC05722283