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CHEMBRIDGE-ZINC02009078

 MMsINC code: MMs00700459
Type: Neutral
Formula: C17H25NO2
SMILES:   O(CCCN1CCCCC1)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C17H25NO2/c1-2-17(19)15-7-9-16(10-8-15)20-14-6-13-18-11-4-3-5-12-18/h7-10H,2-6,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -2.80311  SlogP: 3.5341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211645  Sterimol/B1: 2.59912  Sterimol/B2: 2.90497  Sterimol/B3: 3.41747
  Sterimol/B4: 5.55478  Sterimol/L: 19.4231 
 
 Surface and Volume Properties
  Accessible surface: 573.107  Positive charged surface: 428.475  Negative charged surface: 144.632  Volume: 295.625
  Hydrophobic surface: 511.894  Hydrophilic surface: 61.213
 
 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


MMs00700460
CHEMBRIDGE-ZINC02009078