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NCID-ZINC05839048

 MMsINC code: MMs02505198
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)=51.8074 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: 0.0934673  Sterimol/B1: 2.06652  Sterimol/B2: 3.58303  Sterimol/B3: 4.52352
  Sterimol/B4: 9.21508  Sterimol/L: 16.3203 
 
 Surface and Volume Properties
  Accessible surface: 602.177  Positive charged surface: 406.654  Negative charged surface: 195.523  Volume: 324
  Hydrophobic surface: 341.224  Hydrophilic surface: 260.953
 
 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.