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PUBCHEM-ZINC05950770

 MMsINC code: MMs03457334
Type: Neutral
Formula: C25H38O4
SMILES:   O(C(=O)CC)C1CC2=CCC3C4CCC(C(OCC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H38O4/c1-5-22(26)29-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(23(27)28-6-2)25(19,4)14-12-20(18)24/h7,17-21H,5-6,8-15H2,1-4H3/t17-,18+,19-,20-,21-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.575 g/mol  logS: -6.38477  SlogP: 5.4503  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166552  Sterimol/B1: 2.49523  Sterimol/B2: 3.08135  Sterimol/B3: 6.48176
  Sterimol/B4: 6.76033  Sterimol/L: 17.7792 
 
 Surface and Volume Properties
  Accessible surface: 665.321  Positive charged surface: 490.456  Negative charged surface: 174.865  Volume: 415.5
  Hydrophobic surface: 530.886  Hydrophilic surface: 134.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.