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NCID-ZINC05542031

 MMsINC code: MMs02472370
Type: Neutral
Formula: C25H29N2O9P
SMILES:   P(OC1c2[nH]cc(c2-c2c([nH]c(c2)C(OC)=O)C1OC)C(OCc1ccccc1)=O)(
OCC)(OCC)=O
InChI:   InChI=1/C25H29N2O9P/c1-5-34-37(30,35-6-2)36-23-21-19(16-12-18(25(29)32-4)27-20(16)22(23)31-3)17(13-26-21)24(28)33-14-15-10-8-7-9-11-15/h7-13,22-23,26-27H,5-6,14H2,1-4H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.486 g/mol  logS: -4.85624  SlogP: 4.4805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940213  Sterimol/B1: 2.17862  Sterimol/B2: 2.43184  Sterimol/B3: 7.57474
  Sterimol/B4: 14.2212  Sterimol/L: 19.5286 
 
 Surface and Volume Properties
  Accessible surface: 872.783  Positive charged surface: 571.999  Negative charged surface: 289.425  Volume: 474.75
  Hydrophobic surface: 639.666  Hydrophilic surface: 233.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.