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PUBCHEM-ZINC04568182

 MMsINC code: MMs03135528
Type: Neutral
Formula: C18H20O5
SMILES:   O(C(C)(C)C)C1C2C(CC(=O)C1)C(=O)c1c(C2=O)c(O)ccc1
InChI:   InChI=1/C18H20O5/c1-18(2,3)23-13-8-9(19)7-11-15(13)17(22)14-10(16(11)21)5-4-6-12(14)20/h4-6,11,13,15,20H,7-8H2,1-3H3/t11-,13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.353 g/mol  logS: -2.66285  SlogP: 2.5502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116693  Sterimol/B1: 3.18527  Sterimol/B2: 4.16614  Sterimol/B3: 4.4133
  Sterimol/B4: 5.52766  Sterimol/L: 13.8702 
 
 Surface and Volume Properties
  Accessible surface: 503.68  Positive charged surface: 312.85  Negative charged surface: 190.83  Volume: 294.75
  Hydrophobic surface: 332.797  Hydrophilic surface: 170.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.