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PUBCHEM-ZINC06036406

 MMsINC code: MMs03506237
Type: Neutral
Formula: C21H24O5
SMILES:   O1c2c(-c3c(ccc(c3)C(O)=O)C1(C)C)c(O)cc(c2)CCCC(O)C
InChI:   InChI=1/C21H24O5/c1-12(22)5-4-6-13-9-17(23)19-15-11-14(20(24)25)7-8-16(15)21(2,3)26-18(19)10-13/h7-12,22-23H,4-6H2,1-3H3,(H,24,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.418 g/mol  logS: -5.1226  SlogP: 4.39987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521422  Sterimol/B1: 3.45547  Sterimol/B2: 4.12304  Sterimol/B3: 5.51549
  Sterimol/B4: 5.55734  Sterimol/L: 18.3957 
 
 Surface and Volume Properties
  Accessible surface: 625.127  Positive charged surface: 408.677  Negative charged surface: 210.485  Volume: 344.375
  Hydrophobic surface: 389.029  Hydrophilic surface: 236.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03506238
PUBCHEM-ZINC06036406