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NCID-ZINC05839208

 MMsINC code: MMs02505246
Type: Neutral
Formula: C14H23N2O8P
SMILES:   P(OCC)(OCC)(=O)C1(O)CC(OC1CO)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C14H23N2O8P/c1-4-22-25(21,23-5-2)14(20)6-11(24-10(14)8-17)16-7-9(3)12(18)15-13(16)19/h7,10-11,17,20H,4-6,8H2,1-3H3,(H,15,18,19)/t10-,11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.318 g/mol  logS: -1.02413  SlogP: -0.5662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251802  Sterimol/B1: 2.38454  Sterimol/B2: 2.57754  Sterimol/B3: 7.971
  Sterimol/B4: 8.57661  Sterimol/L: 14.6442 
 
 Surface and Volume Properties
  Accessible surface: 607.895  Positive charged surface: 413.24  Negative charged surface: 194.656  Volume: 324.25
  Hydrophobic surface: 351.206  Hydrophilic surface: 256.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.