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PUBCHEM-ZINC03643499

 MMsINC code: MMs03032214
Type: Neutral
Formula: C16H16O3
SMILES:   OC(C(C)c1ccc(cc1)-c1ccccc1)C(O)=O
InChI:   InChI=1/C16H16O3/c1-11(15(17)16(18)19)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11,15,17H,1H3,(H,18,19)/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -3.84136  SlogP: 2.9026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569738  Sterimol/B1: 2.41349  Sterimol/B2: 3.3076  Sterimol/B3: 4.33333
  Sterimol/B4: 5.33908  Sterimol/L: 16.1184 
 
 Surface and Volume Properties
  Accessible surface: 485.333  Positive charged surface: 257.916  Negative charged surface: 216.345  Volume: 253.125
  Hydrophobic surface: 342.731  Hydrophilic surface: 142.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03032215
PUBCHEM-ZINC03643499