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PUBCHEM-ZINC05227799

 MMsINC code: MMs03225780
Type: Neutral
Formula: C21H28O4
SMILES:   O(C(=O)C)C1CC2(C3C(C4CCC(=O)C4(CC3)C)CCC2=CC1=O)C
InChI:   InChI=1/C21H28O4/c1-12(22)25-18-11-21(3)13(10-17(18)23)4-5-14-15-6-7-19(24)20(15,2)9-8-16(14)21/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)=110.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -4.57842  SlogP: 3.629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118602  Sterimol/B1: 3.12219  Sterimol/B2: 3.70838  Sterimol/B3: 4.32275
  Sterimol/B4: 6.13741  Sterimol/L: 16.6178 
 
 Surface and Volume Properties
  Accessible surface: 557.812  Positive charged surface: 353.653  Negative charged surface: 204.159  Volume: 335.125
  Hydrophobic surface: 411.319  Hydrophilic surface: 146.493
 
 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.