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PUBCHEM-ZINC05822173

 MMsINC code: MMs03401169
Type: Neutral
Formula: C25H34O3
SMILES:   O(c1cc(ccc1)COC(=O)C(C(CCCC)CC)C(C)C)c1ccccc1
InChI:   InChI=1/C25H34O3/c1-5-7-13-21(6-2)24(19(3)4)25(26)27-18-20-12-11-16-23(17-20)28-22-14-9-8-10-15-22/h8-12,14-17,19,21,24H,5-7,13,18H2,1-4H3/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.544 g/mol  logS: -8.08198  SlogP: 7.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787182  Sterimol/B1: 2.42429  Sterimol/B2: 4.45978  Sterimol/B3: 5.29531
  Sterimol/B4: 6.80304  Sterimol/L: 21.4884 
 
 Surface and Volume Properties
  Accessible surface: 730.803  Positive charged surface: 482.796  Negative charged surface: 248.008  Volume: 411.625
  Hydrophobic surface: 633.155  Hydrophilic surface: 97.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.