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ASINEX-ZINC04072717

 MMsINC code: MMs00302014
Type: Neutral
Formula: C10H15NO
SMILES:   O(CCN)c1ccc(cc1C)C
InChI:   InChI=1/C10H15NO/c1-8-3-4-10(9(2)7-8)12-6-5-11/h3-4,7H,5-6,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.76101  SlogP: 1.64094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421551  Sterimol/B1: 2.76716  Sterimol/B2: 2.87279  Sterimol/B3: 3.37208
  Sterimol/B4: 5.24424  Sterimol/L: 12.5189 
 
 Surface and Volume Properties
  Accessible surface: 394.461  Positive charged surface: 279.883  Negative charged surface: 114.578  Volume: 182
  Hydrophobic surface: 334.64  Hydrophilic surface: 59.821
 
 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


MMs00302015
ASINEX-ZINC04072717