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PUBCHEM-ZINC01841704

 MMsINC code: MMs02821877
Type: Neutral
Formula: C14H20O3
SMILES:   O(C(CC)C(O)=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C14H20O3/c1-6-12(14(15)16)17-13-10(4)8(2)7-9(3)11(13)5/h7,12H,6H2,1-5H3,(H,15,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.311 g/mol  logS: -3.22886  SlogP: 3.16228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156508  Sterimol/B1: 2.13299  Sterimol/B2: 3.03296  Sterimol/B3: 5.20565
  Sterimol/B4: 6.55437  Sterimol/L: 12.1817 
 
 Surface and Volume Properties
  Accessible surface: 453.076  Positive charged surface: 284.8  Negative charged surface: 168.276  Volume: 243
  Hydrophobic surface: 348.235  Hydrophilic surface: 104.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02821878
PUBCHEM-ZINC01841704