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SIAL-ZINC02504642

 MMsINC code: MMs03914293
Type: Neutral
Formula: C26H26NO8P
SMILES:   P(Oc1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O)(OC)(O
C)=O
InChI:   InChI=1/C26H26NO8P/c1-32-36(31,33-2)35-18-13-11-17(12-14-18)15-24(25(28)29)27-26(30)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23-24H,15-16H2,1-2H3,(H,27,30)(H,28,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.467 g/mol  logS: -6.10099  SlogP: 3.93047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923148  Sterimol/B1: 3.03862  Sterimol/B2: 4.97239  Sterimol/B3: 6.22641
  Sterimol/B4: 8.3318  Sterimol/L: 19.9088 
 
 Surface and Volume Properties
  Accessible surface: 815.66  Positive charged surface: 488.251  Negative charged surface: 317.97  Volume: 461.5
  Hydrophobic surface: 636.122  Hydrophilic surface: 179.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03914294
SIAL-ZINC02504642