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PUBCHEM-ZINC03875076

 MMsINC code: MMs03082784
Type: Neutral
Formula: C26H40O3
SMILES:   O(C(=O)CCCCCC)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23+,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.603 g/mol  logS: -7.34479  SlogP: 6.4005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0685138  Sterimol/B1: 3.39613  Sterimol/B2: 3.52501  Sterimol/B3: 4.84402
  Sterimol/B4: 7.2173  Sterimol/L: 21.5732 
 
 Surface and Volume Properties
  Accessible surface: 697.078  Positive charged surface: 500.716  Negative charged surface: 196.362  Volume: 422.875
  Hydrophobic surface: 572.785  Hydrophilic surface: 124.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.