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CHEMBRIDGE-ZINC01641610

 MMsINC code: MMs00694825
Type: Neutral
Formula: C15H23NO2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C15H23NO2/c1-4-15(17)13-7-9-14(10-8-13)18-12-11-16(5-2)6-3/h7-10H,4-6,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.50161  SlogP: 2.9999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725909  Sterimol/B1: 3.67623  Sterimol/B2: 3.88771  Sterimol/B3: 3.90128
  Sterimol/B4: 4.28143  Sterimol/L: 16.5608 
 
 Surface and Volume Properties
  Accessible surface: 535.008  Positive charged surface: 378.84  Negative charged surface: 156.168  Volume: 270.375
  Hydrophobic surface: 433.499  Hydrophilic surface: 101.509
 
 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


MMs00694826
CHEMBRIDGE-ZINC01641610