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CHEMDIV-ZINC00034161

 MMsINC code: MMs00829430
Type: Neutral
Formula: C9H11NO3
SMILES:   OC(C(N)C(O)=O)c1ccccc1
InChI:   InChI=1/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -0.8431  SlogP: 0.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107375  Sterimol/B1: 2.99041  Sterimol/B2: 3.34345  Sterimol/B3: 3.52095
  Sterimol/B4: 3.54802  Sterimol/L: 11.8653 
 
 Surface and Volume Properties
  Accessible surface: 368.778  Positive charged surface: 214.23  Negative charged surface: 154.548  Volume: 170.125
  Hydrophobic surface: 197.783  Hydrophilic surface: 170.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00829431
CHEMDIV-ZINC00034161