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PUBCHEM-ZINC05357253

 MMsINC code: MMs03247416
Type: Neutral
Formula: C10H15NO
SMILES:   O(C)c1ccc(cc1)C(CN)C
InChI:   InChI=1/C10H15NO/c1-8(7-11)9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.36342  SlogP: 1.7574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108382  Sterimol/B1: 2.2856  Sterimol/B2: 2.9967  Sterimol/B3: 4.25145
  Sterimol/B4: 4.9224  Sterimol/L: 12.9044 
 
 Surface and Volume Properties
  Accessible surface: 384.912  Positive charged surface: 286.529  Negative charged surface: 98.383  Volume: 180.5
  Hydrophobic surface: 296.14  Hydrophilic surface: 88.772
 
 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


MMs03247417
PUBCHEM-ZINC05357253