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NCID-ZINC05338979

 MMsINC code: MMs02452146
Type: Neutral
Formula: C27H42O3
SMILES:   O(C(=O)CCC(C)C)C1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H42O3/c1-17(2)6-11-25(29)30-20-12-14-26(4)19(16-20)7-8-21-23-10-9-22(18(3)28)27(23,5)15-13-24(21)26/h7,17,20-24H,6,8-16H2,1-5H3/t20-,21-,22+,23+,24+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.63 g/mol  logS: -7.53376  SlogP: 6.5024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549322  Sterimol/B1: 2.61032  Sterimol/B2: 3.68631  Sterimol/B3: 5.13691
  Sterimol/B4: 5.38165  Sterimol/L: 22.0288 
 
 Surface and Volume Properties
  Accessible surface: 709.784  Positive charged surface: 517.316  Negative charged surface: 192.468  Volume: 437
  Hydrophobic surface: 583.271  Hydrophilic surface: 126.513
 
 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.