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CHEMDIV-ZINC00214703

 MMsINC code: MMs00841433
Type: Neutral
Formula: C14H14O5
SMILES:   o1c(ccc1COc1ccc(OCC)cc1)C(O)=O
InChI:   InChI=1/C14H14O5/c1-2-17-10-3-5-11(6-4-10)18-9-12-7-8-13(19-12)14(15)16/h3-8H,2,9H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -3.45464  SlogP: 3.2219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513892  Sterimol/B1: 2.67098  Sterimol/B2: 3.58188  Sterimol/B3: 4.23887
  Sterimol/B4: 4.45855  Sterimol/L: 17.8933 
 
 Surface and Volume Properties
  Accessible surface: 517.432  Positive charged surface: 312.876  Negative charged surface: 204.556  Volume: 244.25
  Hydrophobic surface: 361.128  Hydrophilic surface: 156.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00841434
CHEMDIV-ZINC00214703