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CHEMBLOCK-ZINC01871360

 MMsINC code: MMs00528970
Type: Neutral
Formula: C10H15NO
SMILES:   O(CCN)c1cc(cc(c1)C)C
InChI:   InChI=1/C10H15NO/c1-8-5-9(2)7-10(6-8)12-4-3-11/h5-7H,3-4,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -2.07446  SlogP: 1.64094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504495  Sterimol/B1: 2.07283  Sterimol/B2: 2.79089  Sterimol/B3: 2.91239
  Sterimol/B4: 7.20947  Sterimol/L: 11.9939 
 
 Surface and Volume Properties
  Accessible surface: 404.467  Positive charged surface: 291.623  Negative charged surface: 112.844  Volume: 183.625
  Hydrophobic surface: 334.786  Hydrophilic surface: 69.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00528971
CHEMBLOCK-ZINC01871360