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OAKWOOD-ZINC04243570

 MMsINC code: MMs02548757
Type: Neutral
Formula: C8H11NO3
SMILES:   O(C)c1c(OC)cncc1OC
InChI:   InChI=1/C8H11NO3/c1-10-6-4-9-5-7(11-2)8(6)12-3/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -0.27788  SlogP: 1.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044503  Sterimol/B1: 2.43451  Sterimol/B2: 2.51919  Sterimol/B3: 3.66037
  Sterimol/B4: 5.59834  Sterimol/L: 11.8706 
 
 Surface and Volume Properties
  Accessible surface: 368.418  Positive charged surface: 330.172  Negative charged surface: 38.2454  Volume: 161.75
  Hydrophobic surface: 330.172  Hydrophilic surface: 38.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.