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CHEMBRIDGE-ZINC03972804

 MMsINC code: MMs00757967
Type: Neutral
Formula: C17H25NO2
SMILES:   O(CCCN1CC(CCC1)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C17H25NO2/c1-14-5-3-10-18(13-14)11-4-12-20-17-8-6-16(7-9-17)15(2)19/h6-9,14H,3-5,10-13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -2.80311  SlogP: 3.39  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239516  Sterimol/B1: 2.24622  Sterimol/B2: 2.53055  Sterimol/B3: 3.73398
  Sterimol/B4: 5.96947  Sterimol/L: 18.8908 
 
 Surface and Volume Properties
  Accessible surface: 568.036  Positive charged surface: 408.331  Negative charged surface: 159.705  Volume: 295.25
  Hydrophobic surface: 499.096  Hydrophilic surface: 68.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00757968
CHEMBRIDGE-ZINC03972804