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AURORAFEINCHEMIE-ZINC04026151

 MMsINC code: MMs00461577
Type: Neutral
Formula: C25H38O5
SMILES:   O1C(CC(O)CC1=O)CCC1C2(C(=CC(CC2OC(=O)C(CC)C)C)C=CC1C)C
InChI:   InChI=1/C25H38O5/c1-6-16(3)24(28)30-22-12-15(2)11-18-8-7-17(4)21(25(18,22)5)10-9-20-13-19(26)14-23(27)29-20/h7-8,11,15-17,19-22,26H,6,9-10,12-14H2,1-5H3/t15-,16-,17-,19+,20+,21-,22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.574 g/mol  logS: -4.42952  SlogP: 4.5856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16557  Sterimol/B1: 2.38054  Sterimol/B2: 3.40717  Sterimol/B3: 4.99997
  Sterimol/B4: 9.06781  Sterimol/L: 14.0398 
 
 Surface and Volume Properties
  Accessible surface: 652.058  Positive charged surface: 441.991  Negative charged surface: 210.067  Volume: 418.625
  Hydrophobic surface: 427.14  Hydrophilic surface: 224.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.