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ENAMINE-ZINC03705330

 MMsINC code: MMs01526425
Type: Neutral
Formula: C10H15NO
SMILES:   O(C)c1ccc(cc1C(N)C)C
InChI:   InChI=1/C10H15NO/c1-7-4-5-10(12-3)9(6-7)8(2)11/h4-6,8H,11H2,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.90131  SlogP: 2.11882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121774  Sterimol/B1: 2.98089  Sterimol/B2: 3.29118  Sterimol/B3: 3.77775
  Sterimol/B4: 5.39418  Sterimol/L: 10.7515 
 
 Surface and Volume Properties
  Accessible surface: 384.345  Positive charged surface: 277.427  Negative charged surface: 106.918  Volume: 181.5
  Hydrophobic surface: 308.616  Hydrophilic surface: 75.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01526426
ENAMINE-ZINC03705330