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MDPI-ZINC03843501

 MMsINC code: MMs02176941
Type: Neutral
Formula: C7H7NO3
SMILES:   Oc1c(C)c(O)ccc1N=O
InChI:   InChI=1/C7H7NO3/c1-4-6(9)3-2-5(8-11)7(4)10/h2-3,9-10H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -1.27839  SlogP: 1.80412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381308  Sterimol/B1: 2.26678  Sterimol/B2: 2.50196  Sterimol/B3: 3.44093
  Sterimol/B4: 4.98418  Sterimol/L: 9.91898 
 
 Surface and Volume Properties
  Accessible surface: 317.621  Positive charged surface: 165.597  Negative charged surface: 152.024  Volume: 134.125
  Hydrophobic surface: 223.336  Hydrophilic surface: 94.285
 
 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: no related molecules available.