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NCID-ZINC04403044

 MMsINC code: MMs02384540
Type: Neutral
Formula: C27H44O4
SMILES:   OC1CCC2(C(CCC3C2C(=O)CC2(C)C3(CCC2C(CCC(O)=O)C)C)C1(C)C)C
InChI:   InChI=1/C27H44O4/c1-16(7-10-22(30)31)17-11-14-26(5)18-8-9-20-24(2,3)21(29)12-13-25(20,4)23(18)19(28)15-27(17,26)6/h16-18,20-21,23,29H,7-15H2,1-6H3,(H,30,31)/t16-,17-,18-,20+,21+,23-,25+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.645 g/mol  logS: -6.76335  SlogP: 5.7123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768139  Sterimol/B1: 2.50019  Sterimol/B2: 3.5221  Sterimol/B3: 4.10956
  Sterimol/B4: 6.4949  Sterimol/L: 19.7544 
 
 Surface and Volume Properties
  Accessible surface: 644.932  Positive charged surface: 444.789  Negative charged surface: 200.143  Volume: 441.5
  Hydrophobic surface: 402.322  Hydrophilic surface: 242.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs02384541
NCID-ZINC04403044