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NCID-ZINC03876080

 MMsINC code: MMs02381835
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.572 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: 0.0370906  Sterimol/B1: 3.25415  Sterimol/B2: 3.89583  Sterimol/B3: 3.99408
  Sterimol/B4: 5.80585  Sterimol/L: 22.926 
 
 Surface and Volume Properties
  Accessible surface: 700.525  Positive charged surface: 510.59  Negative charged surface: 189.935  Volume: 424.125
  Hydrophobic surface: 578.535  Hydrophilic surface: 121.99
 
 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.