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NCID-ZINC04900590

 MMsINC code: MMs02415065
Type: Neutral
Formula: C25H38O2
SMILES:   O1c2c(C3C(CCC(=C3)C)C1(C)C)c(O)cc(c2)C(C(CCCCC)C)C
InChI:   InChI=1/C25H38O2/c1-7-8-9-10-17(3)18(4)19-14-22(26)24-20-13-16(2)11-12-21(20)25(5,6)27-23(24)15-19/h13-15,17-18,20-21,26H,7-12H2,1-6H3/t17-,18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.577 g/mol  logS: -7.84037  SlogP: 7.323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571809  Sterimol/B1: 2.80995  Sterimol/B2: 5.35339  Sterimol/B3: 5.37297
  Sterimol/B4: 5.68501  Sterimol/L: 20.028 
 
 Surface and Volume Properties
  Accessible surface: 691.409  Positive charged surface: 506.719  Negative charged surface: 184.69  Volume: 406.875
  Hydrophobic surface: 545.676  Hydrophilic surface: 145.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.