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PUBCHEM-ZINC05768071

MMsINC code: MMs03380599

Type: Neutral
Formula: C21H22O5
SMILES:   O1c2c(-c3c(ccc(c3)C(O)=O)C1(C)C)c(O)cc(c2)CCC(=O)CC
InChI:   InChI=1/C21H22O5/c1-4-14(22)7-5-12-9-17(23)19-15-11-13(20(24)25)6-8-16(15)21(2,3)26-18(19)10-12/h6,8-11,23H,4-5,7H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.1713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.402 g/mol  logS: -4.70334  SlogP: 4.60807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428679  Sterimol/B1: 2.89622  Sterimol/B2: 3.88173  Sterimol/B3: 5.32934
  Sterimol/B4: 5.72173  Sterimol/L: 18.6537 
 
 Surface and Volume Properties
  Accessible surface: 610.544  Positive charged surface: 384.736  Negative charged surface: 218.439  Volume: 338.375
  Hydrophobic surface: 389.508  Hydrophilic surface: 221.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03380600
PUBCHEM-ZINC05768071