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CHEMDIV-ZINC05118949

 MMsINC code: MMs00990040
Type: Neutral
Formula: C25H32O5
SMILES:   O1c2cc(OCC3C(CCC(OC)=O)(C)C(CCC3C)=C(C)C)ccc2C=CC1=O
InChI:   InChI=1/C25H32O5/c1-16(2)20-10-6-17(3)21(25(20,4)13-12-23(26)28-5)15-29-19-9-7-18-8-11-24(27)30-22(18)14-19/h7-9,11,14,17,21H,6,10,12-13,15H2,1-5H3/t17-,21+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.526 g/mol  logS: -6.71776  SlogP: 5.3396  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11272  Sterimol/B1: 2.48605  Sterimol/B2: 2.77341  Sterimol/B3: 6.31653
  Sterimol/B4: 9.35219  Sterimol/L: 17.8259 
 
 Surface and Volume Properties
  Accessible surface: 686.778  Positive charged surface: 441.352  Negative charged surface: 245.426  Volume: 409.25
  Hydrophobic surface: 548.49  Hydrophilic surface: 138.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.