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NCID-ZINC01723604

 MMsINC code: MMs02347829
Type: Neutral
Formula: C12H17NO2
SMILES:   OC(=O)c1ccc(NCCCCC)cc1
InChI:   InChI=1/C12H17NO2/c1-2-3-4-9-13-11-7-5-10(6-8-11)12(14)15/h5-8,13H,2-4,9H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.71016  SlogP: 2.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154709  Sterimol/B1: 2.3761  Sterimol/B2: 2.37633  Sterimol/B3: 2.81949
  Sterimol/B4: 4.94048  Sterimol/L: 16.482 
 
 Surface and Volume Properties
  Accessible surface: 466.199  Positive charged surface: 316.299  Negative charged surface: 149.9  Volume: 216.625
  Hydrophobic surface: 325.355  Hydrophilic surface: 140.844
 
 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


MMs02347830
NCID-ZINC01723604