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NCID-ZINC05519698

 MMsINC code: MMs02470174
Type: Neutral
Formula: C25H42O12
SMILES:   O1C(CCOCCCOC(=O)CCOCCC(OCCCOCCCOC(=O)CCOCCC1=O)=O)C
InChI:   InChI=1/C25H42O12/c1-21-5-16-31-12-4-15-36-23(27)7-18-32-17-6-22(26)34-13-2-10-30-11-3-14-35-24(28)8-19-33-20-9-25(29)37-21/h21H,2-20H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.599 g/mol  logS: -2.60459  SlogP: 1.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466751  Sterimol/B1: 2.03762  Sterimol/B2: 5.22131  Sterimol/B3: 6.56695
  Sterimol/B4: 11.1997  Sterimol/L: 18.0127 
 
 Surface and Volume Properties
  Accessible surface: 953.149  Positive charged surface: 733.166  Negative charged surface: 219.983  Volume: 511.875
  Hydrophobic surface: 757.056  Hydrophilic surface: 196.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.