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PUBCHEM-ZINC05167180

 MMsINC code: MMs03219435
Type: Neutral
Formula: C23H30O2
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)C)C4(CC3)CC#C)CCC2=C1)C
InChI:   InChI=1/C23H30O2/c1-4-11-23-13-10-20-18(21(23)8-7-19(23)15(2)24)6-5-16-14-17(25)9-12-22(16,20)3/h1,14,18-21H,5-13H2,2-3H3/t18-,19-,20+,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.491 g/mol  logS: -6.48896  SlogP: 4.72691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199685  Sterimol/B1: 2.0217  Sterimol/B2: 2.39297  Sterimol/B3: 5.51472
  Sterimol/B4: 7.10724  Sterimol/L: 14.8795 
 
 Surface and Volume Properties
  Accessible surface: 532.043  Positive charged surface: 335.383  Negative charged surface: 196.66  Volume: 345.5
  Hydrophobic surface: 449.686  Hydrophilic surface: 82.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.