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NCID-ZINC05540060

 MMsINC code: MMs02471469
Type: Neutral
Formula: C11H17N2O8P
SMILES:   P(OCC)(O)(=O)C1C(O)C(OC1CO)N1C=CC(=O)NC1=O
InChI:   InChI=1/C11H17N2O8P/c1-2-20-22(18,19)9-6(5-14)21-10(8(9)16)13-4-3-7(15)12-11(13)17/h3-4,6,8-10,14,16H,2,5H2,1H3,(H,18,19)(H,12,15,17)/t6-,8+,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.237 g/mol  logS: -0.07706  SlogP: -2.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750803  Sterimol/B1: 3.56001  Sterimol/B2: 3.56744  Sterimol/B3: 4.608
  Sterimol/B4: 4.67006  Sterimol/L: 16.2237 
 
 Surface and Volume Properties
  Accessible surface: 516.47  Positive charged surface: 333.914  Negative charged surface: 182.556  Volume: 268
  Hydrophobic surface: 234.544  Hydrophilic surface: 281.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.