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PUBCHEM-ZINC01256575

 MMsINC code: MMs02791331
Type: Neutral
Formula: C16H16O3
SMILES:   OCc1ccccc1-c1cc(ccc1)CCC(O)=O
InChI:   InChI=1/C16H16O3/c17-11-14-5-1-2-7-15(14)13-6-3-4-12(10-13)8-9-16(18)19/h1-7,10,17H,8-9,11H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -3.49507  SlogP: 3.12947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131021  Sterimol/B1: 3.04379  Sterimol/B2: 3.66864  Sterimol/B3: 3.72076
  Sterimol/B4: 6.61003  Sterimol/L: 14.3813 
 
 Surface and Volume Properties
  Accessible surface: 499.595  Positive charged surface: 298.816  Negative charged surface: 196.595  Volume: 252.875
  Hydrophobic surface: 345.493  Hydrophilic surface: 154.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02791332
PUBCHEM-ZINC01256575