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AURORAFEINCHEMIE-ZINC02019098

 MMsINC code: MMs00449286
Type: Neutral
Formula: C10H15NO
SMILES:   OC(C(N)(C)C)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7,9,12H,11H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.50168  SlogP: 1.5528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173326  Sterimol/B1: 2.40132  Sterimol/B2: 2.48775  Sterimol/B3: 4.53113
  Sterimol/B4: 4.97016  Sterimol/L: 11.0943 
 
 Surface and Volume Properties
  Accessible surface: 360.943  Positive charged surface: 227.252  Negative charged surface: 133.691  Volume: 179.125
  Hydrophobic surface: 251.151  Hydrophilic surface: 109.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00449287
AURORAFEINCHEMIE-ZINC02019098