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NCID-ZINC05541888

 MMsINC code: MMs02472235
Type: Neutral
Formula: C25H28O7
SMILES:   O(C)c1ccc(cc1)C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C25H28O7/c1-4-31-23(27)21-19(26)15-25(29,17-9-7-6-8-10-17)22(24(28)32-5-2)20(21)16-11-13-18(30-3)14-12-16/h6-14,20-22,29H,4-5,15H2,1-3H3/t20-,21+,22+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.492 g/mol  logS: -4.25604  SlogP: 3.3095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206986  Sterimol/B1: 2.37105  Sterimol/B2: 2.63826  Sterimol/B3: 6.47227
  Sterimol/B4: 11.1691  Sterimol/L: 16.0208 
 
 Surface and Volume Properties
  Accessible surface: 695.062  Positive charged surface: 473.326  Negative charged surface: 221.736  Volume: 413
  Hydrophobic surface: 547.971  Hydrophilic surface: 147.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.