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NCID-ZINC01636045

 MMsINC code: MMs02279599
Type: Neutral
Formula: C27H25O7P
SMILES:   P1(Oc2c(-c3c4c(ccc3O1)cccc4)c1c(cc2)cccc1)(OCOCC1OC(OC1)(C)C
)=O
InChI:   InChI=1/C27H25O7P/c1-27(2)30-16-20(32-27)15-29-17-31-35(28)33-23-13-11-18-7-3-5-9-21(18)25(23)26-22-10-6-4-8-19(22)12-14-24(26)34-35/h3-14,20H,15-17H2,1-2H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=147.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.464 g/mol  logS: -8.79938  SlogP: 5.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081359  Sterimol/B1: 2.00552  Sterimol/B2: 5.74551  Sterimol/B3: 6.46646
  Sterimol/B4: 6.7837  Sterimol/L: 19.5572 
 
 Surface and Volume Properties
  Accessible surface: 747.649  Positive charged surface: 438.356  Negative charged surface: 295.042  Volume: 439
  Hydrophobic surface: 611.065  Hydrophilic surface: 136.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.