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PUBCHEM-ZINC03705572

 MMsINC code: MMs03051345
Type: Neutral
Formula: C10H15NO2
SMILES:   O(C)c1cc(OC)ccc1C(N)C
InChI:   InChI=1/C10H15NO2/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-7H,11H2,1-3H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.47777  SlogP: 1.819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919265  Sterimol/B1: 2.18883  Sterimol/B2: 3.54813  Sterimol/B3: 4.03123
  Sterimol/B4: 6.0207  Sterimol/L: 12.1002 
 
 Surface and Volume Properties
  Accessible surface: 396.662  Positive charged surface: 319.954  Negative charged surface: 76.7085  Volume: 191.625
  Hydrophobic surface: 311.188  Hydrophilic surface: 85.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03051346
PUBCHEM-ZINC03705572