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PUBCHEM-ZINC05167251

 MMsINC code: MMs03219495
Type: Neutral
Formula: C22H30O4
SMILES:   O(C(=O)C)C1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C(=O)C
InChI:   InChI=1/C22H30O4/c1-13(23)22(26-14(2)24)11-9-20-19-6-4-15-12-16(25)5-7-17(15)18(19)8-10-21(20,22)3/h12,17-20H,4-11H2,1-3H3/t17-,18+,19+,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -4.90563  SlogP: 4.0191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154866  Sterimol/B1: 2.62834  Sterimol/B2: 2.7044  Sterimol/B3: 6.14505
  Sterimol/B4: 6.22011  Sterimol/L: 15.6027 
 
 Surface and Volume Properties
  Accessible surface: 570.916  Positive charged surface: 368.354  Negative charged surface: 202.562  Volume: 352.5
  Hydrophobic surface: 463.304  Hydrophilic surface: 107.612
 
 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.