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PUBCHEM-ZINC05229223

MMsINC code: MMs03226018

Type: Neutral
Formula: C25H32O5
SMILES:   O(C(=O)C)C1(C(=O)C)C2(C(CC1=C)C1C(CC2)C2(C(=CC(=O)CC2)C(OC)=
C1)C)C
InChI:   InChI=1/C25H32O5/c1-14-11-20-18-13-22(29-6)21-12-17(28)7-9-23(21,4)19(18)8-10-24(20,5)25(14,15(2)26)30-16(3)27/h12-13,18-20H,1,7-11H2,2-6H3/t18-,19+,20+,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=163.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.526 g/mol  logS: -4.33994  SlogP: 4.3254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257471  Sterimol/B1: 3.7164  Sterimol/B2: 3.88597  Sterimol/B3: 5.51597
  Sterimol/B4: 7.18506  Sterimol/L: 14.9344 
 
 Surface and Volume Properties
  Accessible surface: 594.073  Positive charged surface: 385.187  Negative charged surface: 208.886  Volume: 398
  Hydrophobic surface: 459.326  Hydrophilic surface: 134.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.