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NCID-ZINC04552441

 MMsINC code: MMs02391177
Type: Neutral
Formula: C25H32O3
SMILES:   OC1=C(CCCC2CCC(CC2)C2CCCCC2)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C25H32O3/c26-23-20-10-4-5-11-21(20)24(27)25(28)22(23)12-6-7-17-13-15-19(16-14-17)18-8-2-1-3-9-18/h4-5,10-11,17-19,28H,1-3,6-9,12-16H2/t17-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.528 g/mol  logS: -9.34939  SlogP: 6.4347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0459191  Sterimol/B1: 3.74272  Sterimol/B2: 3.93224  Sterimol/B3: 4.77594
  Sterimol/B4: 5.41375  Sterimol/L: 19.6005 
 
 Surface and Volume Properties
  Accessible surface: 658.551  Positive charged surface: 452.219  Negative charged surface: 206.332  Volume: 392
  Hydrophobic surface: 559.864  Hydrophilic surface: 98.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.