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CHEMBLOCK-ZINC00043552

 MMsINC code: MMs00488138
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C(=O)CC(N)c1ccc(cc1)C)CC
InChI:   InChI=1/C12H17NO2/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-7,11H,3,8,13H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.14102  SlogP: 2.04352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0701698  Sterimol/B1: 2.42315  Sterimol/B2: 2.68333  Sterimol/B3: 4.30474
  Sterimol/B4: 4.6514  Sterimol/L: 15.7281 
 
 Surface and Volume Properties
  Accessible surface: 457.159  Positive charged surface: 301.553  Negative charged surface: 155.606  Volume: 218.625
  Hydrophobic surface: 358.169  Hydrophilic surface: 98.99
 
 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


MMs00488139
CHEMBLOCK-ZINC00043552