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CHEMBLOCK-ZINC02027958

 MMsINC code: MMs00529255
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)c1ccc(NC(=O)c2ccc(cc2)CCCC)cc1
InChI:   InChI=1/C18H19NO3/c1-2-3-4-13-5-7-14(8-6-13)17(20)19-16-11-9-15(10-12-16)18(21)22/h5-12H,2-4H2,1H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7513 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: 0.0338178  Sterimol/B1: 2.32418  Sterimol/B2: 3.36762  Sterimol/B3: 4.11286
  Sterimol/B4: 4.95566  Sterimol/L: 20.5061 
 
 Surface and Volume Properties
  Accessible surface: 576.661  Positive charged surface: 351.729  Negative charged surface: 224.931  Volume: 293.625
  Hydrophobic surface: 420.635  Hydrophilic surface: 156.026
 
 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


MMs00529256
CHEMBLOCK-ZINC02027958