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IBS-ZINC01610091

 MMsINC code: MMs01771546
Type: Neutral
Formula: C15H21NO2
SMILES:   O(CCN(CC)CC)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C15H21NO2/c1-3-16(4-2)12-13-18-15(17)11-10-14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.82474  SlogP: 2.5848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398208  Sterimol/B1: 2.60957  Sterimol/B2: 3.39959  Sterimol/B3: 4.30535
  Sterimol/B4: 5.67463  Sterimol/L: 16.3302 
 
 Surface and Volume Properties
  Accessible surface: 530.535  Positive charged surface: 347.298  Negative charged surface: 183.237  Volume: 266.875
  Hydrophobic surface: 449.884  Hydrophilic surface: 80.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01771547
IBS-ZINC01610091