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PUBCHEM-ZINC05167058

 MMsINC code: MMs03219346
Type: Neutral
Formula: C23H30O4
SMILES:   O(C(=O)C)C1(CCC2C3CC(C4=CC(=O)CCC4C3CCC12C)=C)C(=O)C
InChI:   InChI=1/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h12,17-18,20-21H,1,5-11H2,2-4H3/t17-,18-,20-,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.489 g/mol  logS: -5.20968  SlogP: 4.1852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103502  Sterimol/B1: 2.49139  Sterimol/B2: 2.93266  Sterimol/B3: 5.33897
  Sterimol/B4: 7.35232  Sterimol/L: 16.9922 
 
 Surface and Volume Properties
  Accessible surface: 589.099  Positive charged surface: 365.747  Negative charged surface: 223.352  Volume: 365.875
  Hydrophobic surface: 446.339  Hydrophilic surface: 142.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.