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PUBCHEM-ZINC03875442

 MMsINC code: MMs03083024
Type: Neutral
Formula: C25H38O2
SMILES:   O(C1CCCC1)C=1CCC2(C3C(C4CCC(O)(C)C4(CC3)C)CC=C2C=1)C
InChI:   InChI=1/C25H38O2/c1-23-13-10-19(27-18-6-4-5-7-18)16-17(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h8,16,18,20-22,26H,4-7,9-15H2,1-3H3/t20-,21+,22-,23+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.577 g/mol  logS: -5.49286  SlogP: 6.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841255  Sterimol/B1: 2.47477  Sterimol/B2: 2.83325  Sterimol/B3: 5.38116
  Sterimol/B4: 5.64285  Sterimol/L: 18.2414 
 
 Surface and Volume Properties
  Accessible surface: 620.779  Positive charged surface: 467.713  Negative charged surface: 153.066  Volume: 391.75
  Hydrophobic surface: 522.282  Hydrophilic surface: 98.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.