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PUBCHEM-ZINC03875211

 MMsINC code: MMs03082846
Type: Neutral
Formula: C15H20O4
SMILES:   O1c2c(CCC1(CC(O)=O)C)c(C)c(O)c(C)c2C
InChI:   InChI=1/C15H20O4/c1-8-9(2)14-11(10(3)13(8)18)5-6-15(4,19-14)7-12(16)17/h18H,5-7H2,1-4H3,(H,16,17)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -2.14533  SlogP: 2.87583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159122  Sterimol/B1: 2.92486  Sterimol/B2: 3.86133  Sterimol/B3: 4.0378
  Sterimol/B4: 6.75183  Sterimol/L: 12.578 
 
 Surface and Volume Properties
  Accessible surface: 467.869  Positive charged surface: 315.126  Negative charged surface: 152.743  Volume: 257.625
  Hydrophobic surface: 334.678  Hydrophilic surface: 133.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03082847
PUBCHEM-ZINC03875211