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NCID-ZINC05014880

MMsINC code: MMs02428473

Type: Neutral
Formula: C28H44O6
SMILES:   O(C(=O)CCC(O)=O)C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)
C
InChI:   InChI=1/C28H44O6/c1-17(4-9-24(29)30)21-7-8-22-20-6-5-18-16-19(34-26(33)11-10-25(31)32)12-14-27(18,2)23(20)13-15-28(21,22)3/h17-23H,4-16H2,1-3H3,(H,29,30)(H,31,32)/t17-,18+,19+,20-,21+,22+,23-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=184.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.654 g/mol  logS: -8.6058  SlogP: 5.9228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0676299  Sterimol/B1: 3.39077  Sterimol/B2: 4.46143  Sterimol/B3: 5.01378
  Sterimol/B4: 6.52546  Sterimol/L: 23.0681 
 
 Surface and Volume Properties
  Accessible surface: 751.792  Positive charged surface: 523.474  Negative charged surface: 228.317  Volume: 468.375
  Hydrophobic surface: 477.577  Hydrophilic surface: 274.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0

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Ions/Tautomers related molecules


MMs02428474
NCID-ZINC05014880