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PUBCHEM-ZINC05275281

 MMsINC code: MMs03229850
Type: Neutral
Formula: C23H34O3
SMILES:   O=C1CCC2(C3C(C4CCC(C(OC(=O)C)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C23H34O3/c1-14(26-15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h13-14,18-21H,5-12H2,1-4H3/t14-,18+,19+,20-,21+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -6.73948  SlogP: 5.0861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20409  Sterimol/B1: 3.2464  Sterimol/B2: 3.6501  Sterimol/B3: 5.35973
  Sterimol/B4: 6.27574  Sterimol/L: 14.4847 
 
 Surface and Volume Properties
  Accessible surface: 577.707  Positive charged surface: 388.563  Negative charged surface: 189.143  Volume: 367.25
  Hydrophobic surface: 459.403  Hydrophilic surface: 118.304
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.