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NCID-ZINC05049379

 MMsINC code: MMs02433178
Type: Neutral
Formula: C25H34O4
SMILES:   O1CC(=CC1=O)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C25H34O4/c1-15(26)29-18-8-10-24(2)17(13-18)4-5-19-21-7-6-20(16-12-23(27)28-14-16)25(21,3)11-9-22(19)24/h4,12,18-22H,5-11,13-14H2,1-3H3/t18-,19+,20-,21-,22-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.543 g/mol  logS: -7.14694  SlogP: 4.9803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162945  Sterimol/B1: 2.23274  Sterimol/B2: 2.46485  Sterimol/B3: 5.87672
  Sterimol/B4: 7.33667  Sterimol/L: 16.5241 
 
 Surface and Volume Properties
  Accessible surface: 620.881  Positive charged surface: 413.884  Negative charged surface: 206.997  Volume: 395.625
  Hydrophobic surface: 461.229  Hydrophilic surface: 159.652
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.