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ENAMINE-ZINC03246492

 MMsINC code: MMs01328021
Type: Tautomer
Formula: C9H11NO3
SMILES:   OC(=O)c1ccccc1NCCO
InChI:   InChI=1/C9H11NO3/c11-6-5-10-8-4-2-1-3-7(8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -0.9482  SlogP: 0.789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318358  Sterimol/B1: 2.6124  Sterimol/B2: 2.69164  Sterimol/B3: 3.46892
  Sterimol/B4: 6.36838  Sterimol/L: 11.2239 
 
 Surface and Volume Properties
  Accessible surface: 379.356  Positive charged surface: 255.595  Negative charged surface: 123.76  Volume: 170.5
  Hydrophobic surface: 232.183  Hydrophilic surface: 147.173
 
 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:


MMs01328020
ENAMINE-ZINC03246492