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NCID-ZINC05340013

 MMsINC code: MMs02452775
Type: Neutral
Formula: C28H44O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(C(=O)CC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H44O3/c1-17(2)15-26(30)18(3)23-9-10-24-22-8-7-20-16-21(31-19(4)29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-18,21-25H,8-16H2,1-6H3/t18-,21+,22-,23+,24+,25-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.657 g/mol  logS: -8.04898  SlogP: 6.7484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103208  Sterimol/B1: 3.17529  Sterimol/B2: 3.79936  Sterimol/B3: 5.18219
  Sterimol/B4: 7.72857  Sterimol/L: 17.9707 
 
 Surface and Volume Properties
  Accessible surface: 689.629  Positive charged surface: 498.653  Negative charged surface: 190.976  Volume: 451.5
  Hydrophobic surface: 554.177  Hydrophilic surface: 135.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.