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NCID-ZINC01677386

 MMsINC code: MMs02312378
Type: Neutral
Formula: C8H11NO3
SMILES:   o1cccc1CN(CC(O)=O)C
InChI:   InChI=1/C8H11NO3/c1-9(6-8(10)11)5-7-3-2-4-12-7/h2-4H,5-6H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -1.00374  SlogP: 1.0624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114672  Sterimol/B1: 1.969  Sterimol/B2: 3.35624  Sterimol/B3: 3.42725
  Sterimol/B4: 4.97245  Sterimol/L: 12.1109 
 
 Surface and Volume Properties
  Accessible surface: 364.019  Positive charged surface: 233.248  Negative charged surface: 130.771  Volume: 161.75
  Hydrophobic surface: 255.602  Hydrophilic surface: 108.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.