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NCID-ZINC01756834

 MMsINC code: MMs02365122
Type: Neutral
Formula: C14H20O4
SMILES:   O(C)c1cc(ccc1)C(O)C(CC)C(OCC)=O
InChI:   InChI=1/C14H20O4/c1-4-12(14(16)18-5-2)13(15)10-7-6-8-11(9-10)17-3/h6-9,12-13,15H,4-5H2,1-3H3/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.31 g/mol  logS: -2.54057  SlogP: 2.4134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123257  Sterimol/B1: 2.14889  Sterimol/B2: 3.29222  Sterimol/B3: 4.22193
  Sterimol/B4: 9.04792  Sterimol/L: 12.788 
 
 Surface and Volume Properties
  Accessible surface: 503.222  Positive charged surface: 365.514  Negative charged surface: 137.709  Volume: 254.625
  Hydrophobic surface: 405.814  Hydrophilic surface: 97.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.