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APOLLO-ZINC04280707

 MMsINC code: MMs00058043
Type: Neutral
Formula: C26H30O4
SMILES:   O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C=O
InChI:   InChI=1/C26H30O4/c1-25-13-12-22-20(8-7-18-15-19(28)11-14-26(18,22)16-27)21(25)9-10-23(25)30-24(29)17-5-3-2-4-6-17/h2-6,15-16,20-23H,7-14H2,1H3/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)=139.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.522 g/mol  logS: -5.60767  SlogP: 4.9229  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100973  Sterimol/B1: 2.84251  Sterimol/B2: 4.89575  Sterimol/B3: 5.18137
  Sterimol/B4: 5.33413  Sterimol/L: 17.8286 
 
 Surface and Volume Properties
  Accessible surface: 639.73  Positive charged surface: 396.13  Negative charged surface: 243.6  Volume: 397.125
  Hydrophobic surface: 514.001  Hydrophilic surface: 125.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.