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NCID-ZINC01765334

 MMsINC code: MMs02369436
Type: Neutral
Formula: C7H7NO3
SMILES:   O(C(=O)c1[nH]c(cc1)C=O)C
InChI:   InChI=1/C7H7NO3/c1-11-7(10)6-3-2-5(4-9)8-6/h2-4,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -0.52178  SlogP: 0.6138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0121018  Sterimol/B1: 2.37502  Sterimol/B2: 2.37537  Sterimol/B3: 3.20383
  Sterimol/B4: 4.62762  Sterimol/L: 11.7055 
 
 Surface and Volume Properties
  Accessible surface: 338.138  Positive charged surface: 217.47  Negative charged surface: 120.668  Volume: 138.25
  Hydrophobic surface: 191.467  Hydrophilic surface: 146.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.