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NCID-ZINC00392936

 MMsINC code: MMs02214832
Type: Neutral
Formula: C9H11NO2
SMILES:   O1CCOC1(C)c1ccncc1
InChI:   InChI=1/C9H11NO2/c1-9(11-6-7-12-9)8-2-4-10-5-3-8/h2-5H,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.91759  SlogP: 1.6126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257083  Sterimol/B1: 2.17899  Sterimol/B2: 2.9073  Sterimol/B3: 4.18418
  Sterimol/B4: 5.05774  Sterimol/L: 10.1326 
 
 Surface and Volume Properties
  Accessible surface: 355.722  Positive charged surface: 283.544  Negative charged surface: 72.1775  Volume: 163.25
  Hydrophobic surface: 308.237  Hydrophilic surface: 47.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.