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SIAL-ZINC01319134

 MMsINC code: MMs03913738
Type: Neutral
Formula: C21H28O3
SMILES:   O(C(=O)C)C1CC2CCC3C(CCc4c3cccc4O)C2(CC1)C
InChI:   InChI=1/C21H28O3/c1-13(22)24-15-10-11-21(2)14(12-15)6-7-17-16-4-3-5-20(23)18(16)8-9-19(17)21/h3-5,14-15,17,19,23H,6-12H2,1-2H3/t14-,15-,17+,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -5.66513  SlogP: 4.57007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157905  Sterimol/B1: 3.00589  Sterimol/B2: 3.14206  Sterimol/B3: 5.15142
  Sterimol/B4: 6.89566  Sterimol/L: 16.1573 
 
 Surface and Volume Properties
  Accessible surface: 555.927  Positive charged surface: 377.425  Negative charged surface: 178.503  Volume: 330
  Hydrophobic surface: 456.561  Hydrophilic surface: 99.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.