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IBS-ZINC04843849

 MMsINC code: MMs01900731
Type: Neutral
Formula: C17H21NO3
SMILES:   O1c2c(ccc(OCCN3CCCCC3)c2)C(=CC1=O)C
InChI:   InChI=1/C17H21NO3/c1-13-11-17(19)21-16-12-14(5-6-15(13)16)20-10-9-18-7-3-2-4-8-18/h5-6,11-12H,2-4,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.80382  SlogP: 2.8736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774864  Sterimol/B1: 2.35738  Sterimol/B2: 3.44713  Sterimol/B3: 4.7544
  Sterimol/B4: 6.35576  Sterimol/L: 15.846 
 
 Surface and Volume Properties
  Accessible surface: 543.361  Positive charged surface: 378.606  Negative charged surface: 164.755  Volume: 285
  Hydrophobic surface: 471.399  Hydrophilic surface: 71.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01900732
IBS-ZINC04843849