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MDPI-ZINC03850975

 MMsINC code: MMs02183041
Type: Neutral
Formula: C13H8O3
SMILES:   o1c2c(c3c1cccc3)cccc2C(O)=O
InChI:   InChI=1/C13H8O3/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.204 g/mol  logS: -4.64629  SlogP: 3.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.30635e-07  Sterimol/B1: 2.09733  Sterimol/B2: 2.09774  Sterimol/B3: 4.1482
  Sterimol/B4: 4.76704  Sterimol/L: 12.3164 
 
 Surface and Volume Properties
  Accessible surface: 400.311  Positive charged surface: 210.788  Negative charged surface: 178.666  Volume: 194
  Hydrophobic surface: 301.245  Hydrophilic surface: 99.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02183042
MDPI-ZINC03850975