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PUBCHEM-ZINC03639180

 MMsINC code: MMs03030719
Type: Neutral
Formula: C16H20O4
SMILES:   O(C)c1ccccc1C1(CCCCC1=O)CCC(O)=O
InChI:   InChI=1/C16H20O4/c1-20-13-7-3-2-6-12(13)16(11-9-15(18)19)10-5-4-8-14(16)17/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,19)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.332 g/mol  logS: -2.57981  SlogP: 2.9409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193925  Sterimol/B1: 3.13069  Sterimol/B2: 4.43803  Sterimol/B3: 4.87056
  Sterimol/B4: 6.44353  Sterimol/L: 12.1673 
 
 Surface and Volume Properties
  Accessible surface: 482.189  Positive charged surface: 322.825  Negative charged surface: 159.365  Volume: 266.625
  Hydrophobic surface: 365.358  Hydrophilic surface: 116.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03030720
PUBCHEM-ZINC03639180