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NANOSIN-ZINC04747586

 MMsINC code: MMs02211271
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1
InChI:   InChI=1/C18H19NO3/c1-2-3-5-13-8-10-14(11-9-13)17(20)19-16-7-4-6-15(12-16)18(21)22/h4,6-12H,2-3,5H2,1H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -5.34385  SlogP: 3.97967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379482  Sterimol/B1: 2.42866  Sterimol/B2: 3.82321  Sterimol/B3: 5.00748
  Sterimol/B4: 5.28622  Sterimol/L: 18.7554 
 
 Surface and Volume Properties
  Accessible surface: 582.239  Positive charged surface: 353.07  Negative charged surface: 229.169  Volume: 295.75
  Hydrophobic surface: 423.058  Hydrophilic surface: 159.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02211272
NANOSIN-ZINC04747586