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KEYORGANICS-ZINC01402272

 MMsINC code: MMs02107330
Type: Neutral
Formula: C9H11NO3
SMILES:   O(C)c1ccc(OC)c(N)c1C=O
InChI:   InChI=1/C9H11NO3/c1-12-7-3-4-8(13-2)9(10)6(7)5-11/h3-5H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -1.21263  SlogP: 1.0985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0220429  Sterimol/B1: 2.29474  Sterimol/B2: 2.37358  Sterimol/B3: 2.37826
  Sterimol/B4: 6.23387  Sterimol/L: 11.9158 
 
 Surface and Volume Properties
  Accessible surface: 373.607  Positive charged surface: 302.288  Negative charged surface: 71.3183  Volume: 170.75
  Hydrophobic surface: 261.355  Hydrophilic surface: 112.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.