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NCID-ZINC01649127

 MMsINC code: MMs02289181
Type: Tautomer
Formula: C10H11NO3
SMILES:   Oc1cc(N/C(/O)=C\C(=O)C)ccc1
InChI:   InChI=1/C10H11NO3/c1-7(12)5-10(14)11-8-3-2-4-9(13)6-8/h2-6,11,13-14H,1H3/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.39396  SlogP: 1.7925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112768  Sterimol/B1: 2.36916  Sterimol/B2: 2.8824  Sterimol/B3: 3.82578
  Sterimol/B4: 4.90676  Sterimol/L: 12.1744 
 
 Surface and Volume Properties
  Accessible surface: 397.356  Positive charged surface: 239.645  Negative charged surface: 157.711  Volume: 183.375
  Hydrophobic surface: 266.125  Hydrophilic surface: 131.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02289180
NCID-ZINC01649127