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ACROSORGANICS-ZINC04227538

 MMsINC code: MMs00016762
Type: Neutral
Formula: C9H13NO2
SMILES:   O(C)c1ccc(OC)cc1CN
InChI:   InChI=1/C9H13NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,6,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -1.15056  SlogP: 1.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610775  Sterimol/B1: 2.70607  Sterimol/B2: 2.75143  Sterimol/B3: 3.99184
  Sterimol/B4: 4.63102  Sterimol/L: 11.2082 
 
 Surface and Volume Properties
  Accessible surface: 380.842  Positive charged surface: 313.839  Negative charged surface: 67.0033  Volume: 170.875
  Hydrophobic surface: 296.524  Hydrophilic surface: 84.318
 
 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


MMs00016763
ACROSORGANICS-ZINC04227538