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NCID-ZINC05648110

 MMsINC code: MMs02482776
Type: Neutral
Formula: C17H20O5
SMILES:   O1C23C1CCC(C)C2(C)C(OC(=O)C)c1c(occ1C)C3=O
InChI:   InChI=1/C17H20O5/c1-8-7-20-13-12(8)15(21-10(3)18)16(4)9(2)5-6-11-17(16,22-11)14(13)19/h7,9,11,15H,5-6H2,1-4H3/t9-,11-,15+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -3.97871  SlogP: 3.05782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.396301  Sterimol/B1: 3.88633  Sterimol/B2: 4.63516  Sterimol/B3: 5.09813
  Sterimol/B4: 5.81341  Sterimol/L: 11.6632 
 
 Surface and Volume Properties
  Accessible surface: 480.38  Positive charged surface: 273.943  Negative charged surface: 206.437  Volume: 283.125
  Hydrophobic surface: 365.273  Hydrophilic surface: 115.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.