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PUBCHEM-ZINC04095913

 MMsINC code: MMs03089623
Type: Neutral
Formula: C18H18O7
SMILES:   O1C2CC(=O)C(C(=O)C)C(=O)C2(c2c1c(C(=O)C)c(O)c(C)c2O)C
InChI:   InChI=1/C18H18O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h10-11,22-23H,5H2,1-4H3/t10-,11-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.335 g/mol  logS: -2.23295  SlogP: 1.37462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840544  Sterimol/B1: 2.22849  Sterimol/B2: 3.68706  Sterimol/B3: 4.05464
  Sterimol/B4: 7.80419  Sterimol/L: 14.6831 
 
 Surface and Volume Properties
  Accessible surface: 530.979  Positive charged surface: 323.081  Negative charged surface: 207.897  Volume: 304
  Hydrophobic surface: 336.302  Hydrophilic surface: 194.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03089624
PUBCHEM-ZINC04095913