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PUBCHEM-ZINC05764330

 MMsINC code: MMs03377820
Type: Neutral
Formula: C24H34O6
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3C(OC)=O)=CC(=O)CC1)C)CCC(O)=O
InChI:   InChI=1/C24H34O6/c1-22-8-4-15(25)12-14(22)13-16(21(28)30-3)20-17(22)5-9-23(2)18(20)6-10-24(23,29)11-7-19(26)27/h12,16-18,20,29H,4-11,13H2,1-3H3,(H,26,27)/t16-,17+,18-,20-,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.53 g/mol  logS: -3.56613  SlogP: 3.5133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169191  Sterimol/B1: 2.43318  Sterimol/B2: 3.2245  Sterimol/B3: 5.25451
  Sterimol/B4: 8.30603  Sterimol/L: 17.0946 
 
 Surface and Volume Properties
  Accessible surface: 613.125  Positive charged surface: 432.248  Negative charged surface: 180.877  Volume: 400
  Hydrophobic surface: 408.411  Hydrophilic surface: 204.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03377821
PUBCHEM-ZINC05764330