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PUBCHEM-ZINC02042236

 MMsINC code: MMs02863450
Type: Neutral
Formula: C16H16O3
SMILES:   OC(C(c1ccccc1)c1ccccc1)(C(O)=O)C
InChI:   InChI=1/C16H16O3/c1-16(19,15(17)18)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14,19H,1H3,(H,17,18)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -3.18288  SlogP: 2.6541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301013  Sterimol/B1: 2.25582  Sterimol/B2: 3.3778  Sterimol/B3: 4.15051
  Sterimol/B4: 6.86055  Sterimol/L: 11.6981 
 
 Surface and Volume Properties
  Accessible surface: 459.037  Positive charged surface: 266.953  Negative charged surface: 192.084  Volume: 251.375
  Hydrophobic surface: 348.529  Hydrophilic surface: 110.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02863451
PUBCHEM-ZINC02042236