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PUBCHEM-ZINC06072101

 MMsINC code: MMs03524965
Type: Neutral
Formula: C17H22O4
SMILES:   o1cc(c2c1CC1C(C)(C(CCC1=O)C)C2OC(=O)C)C
InChI:   InChI=1/C17H22O4/c1-9-8-20-14-7-12-13(19)6-5-10(2)17(12,4)16(15(9)14)21-11(3)18/h8,10,12,16H,5-7H2,1-4H3/t10-,12-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.359 g/mol  logS: -3.18533  SlogP: 3.46529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221169  Sterimol/B1: 3.80848  Sterimol/B2: 3.92453  Sterimol/B3: 4.09864
  Sterimol/B4: 6.73217  Sterimol/L: 11.7361 
 
 Surface and Volume Properties
  Accessible surface: 473.827  Positive charged surface: 280.936  Negative charged surface: 192.891  Volume: 279.875
  Hydrophobic surface: 375.335  Hydrophilic surface: 98.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.