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IBS-ZINC02124217

 MMsINC code: MMs01790949
Type: Neutral
Formula: C25H38O4
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)CC)CC1)=CC3)C
InChI:   InChI=1/C25H38O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)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)=111.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.575 g/mol  logS: -5.25641  SlogP: 5.5928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0861852  Sterimol/B1: 2.60651  Sterimol/B2: 4.1441  Sterimol/B3: 4.23655
  Sterimol/B4: 7.04653  Sterimol/L: 20.7559 
 
 Surface and Volume Properties
  Accessible surface: 674.595  Positive charged surface: 495.479  Negative charged surface: 179.116  Volume: 412.875
  Hydrophobic surface: 544.007  Hydrophilic surface: 130.588
 
 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.