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NCID-ZINC04887128

 MMsINC code: MMs02412503
Type: Neutral
Formula: C7H7NO3
SMILES:   O(C)c1cc(O)c(N=O)cc1
InChI:   InChI=1/C7H7NO3/c1-11-5-2-3-6(8-10)7(9)4-5/h2-4,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -1.53025  SlogP: 1.7987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228318  Sterimol/B1: 2.34076  Sterimol/B2: 2.40489  Sterimol/B3: 3.90283
  Sterimol/B4: 4.02234  Sterimol/L: 10.6593 
 
 Surface and Volume Properties
  Accessible surface: 325.78  Positive charged surface: 188.156  Negative charged surface: 137.624  Volume: 137.375
  Hydrophobic surface: 257.322  Hydrophilic surface: 68.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.