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PUBCHEM-ZINC05227832

 MMsINC code: MMs03225785
Type: Neutral
Formula: C21H28O4
SMILES:   O(C(=O)C)C1C2=CC(=O)CCC2(C2C(C3CCC(=O)C3(CC2)C)C1)C
InChI:   InChI=1/C21H28O4/c1-12(22)25-18-11-14-15-4-5-19(24)21(15,3)9-7-16(14)20(2)8-6-13(23)10-17(18)20/h10,14-16,18H,4-9,11H2,1-3H3/t14-,15-,16-,18+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -3.63807  SlogP: 3.629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225548  Sterimol/B1: 2.51011  Sterimol/B2: 3.03159  Sterimol/B3: 5.03574
  Sterimol/B4: 9.17439  Sterimol/L: 13.0489 
 
 Surface and Volume Properties
  Accessible surface: 536.716  Positive charged surface: 328.935  Negative charged surface: 207.781  Volume: 335.5
  Hydrophobic surface: 392.969  Hydrophilic surface: 143.747
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.