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NCID-ZINC05249394

 MMsINC code: MMs02450566
Type: Neutral
Formula: C28H38O3
SMILES:   O(C(=O)C1CCCCC1)C1CCc2c(C1)cc1C3CCC(C(=O)C)C3(CCc1c2C)C
InChI:   InChI=1/C28H38O3/c1-17-22-10-9-21(31-27(30)19-7-5-4-6-8-19)15-20(22)16-24-23(17)13-14-28(3)25(18(2)29)11-12-26(24)28/h16,19,21,25-26H,4-15H2,1-3H3/t21-,25-,26+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.609 g/mol  logS: -7.33031  SlogP: 6.01083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421259  Sterimol/B1: 2.09061  Sterimol/B2: 3.61125  Sterimol/B3: 3.67016
  Sterimol/B4: 8.63554  Sterimol/L: 21.0358 
 
 Surface and Volume Properties
  Accessible surface: 704.142  Positive charged surface: 510.704  Negative charged surface: 193.438  Volume: 438.375
  Hydrophobic surface: 639.351  Hydrophilic surface: 64.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.