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NCID-ZINC05540051

 MMsINC code: MMs02471463
Type: Neutral
Formula: C13H21N2O8P
SMILES:   P(OCC)(OCC)(=O)C1C(O)C(OC1CO)N1C=CC(=O)NC1=O
InChI:   InChI=1/C13H21N2O8P/c1-3-21-24(20,22-4-2)11-8(7-16)23-12(10(11)18)15-6-5-9(17)14-13(15)19/h5-6,8,10-12,16,18H,3-4,7H2,1-2H3,(H,14,17,19)/t8-,10-,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.291 g/mol  logS: -0.74945  SlogP: -1.3055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907068  Sterimol/B1: 3.03916  Sterimol/B2: 4.03535  Sterimol/B3: 4.51267
  Sterimol/B4: 7.63047  Sterimol/L: 15.9203 
 
 Surface and Volume Properties
  Accessible surface: 586.531  Positive charged surface: 396.102  Negative charged surface: 190.429  Volume: 307.875
  Hydrophobic surface: 325.038  Hydrophilic surface: 261.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.