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CHEMBRIDGE-ZINC01676685

 MMsINC code: MMs00694944
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)c1ccc(NCCCC)cc1
InChI:   InChI=1/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.19494  SlogP: 2.5968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161674  Sterimol/B1: 2.37603  Sterimol/B2: 2.37638  Sterimol/B3: 3.37923
  Sterimol/B4: 4.29702  Sterimol/L: 15.229 
 
 Surface and Volume Properties
  Accessible surface: 432.263  Positive charged surface: 288.196  Negative charged surface: 144.067  Volume: 199.25
  Hydrophobic surface: 293.075  Hydrophilic surface: 139.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00694945
CHEMBRIDGE-ZINC01676685