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NCID-ZINC05496363

 MMsINC code: MMs02467778
Type: Neutral
Formula: C17H20O5
SMILES:   O1C2C(C(C3(C(C4C(CC3=O)C(=CC4=O)C)C2O)C)C1=O)C
InChI:   InChI=1/C17H20O5/c1-6-4-9(18)11-8(6)5-10(19)17(3)12-7(2)15(22-16(12)21)14(20)13(11)17/h4,7-8,11-15,20H,5H2,1-3H3/t7-,8+,11-,12+,13+,14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -1.47993  SlogP: 0.8953  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193225  Sterimol/B1: 3.8066  Sterimol/B2: 4.61235  Sterimol/B3: 4.77505
  Sterimol/B4: 4.91897  Sterimol/L: 13.1237 
 
 Surface and Volume Properties
  Accessible surface: 458.067  Positive charged surface: 286.594  Negative charged surface: 171.473  Volume: 275.25
  Hydrophobic surface: 280.366  Hydrophilic surface: 177.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.