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CHEMBRIDGE-ZINC02844585

 MMsINC code: MMs00725298
Type: Neutral
Formula: C17H25NO2
SMILES:   O(CCNC1CCCC1)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C17H25NO2/c1-14(19)6-7-15-8-10-17(11-9-15)20-13-12-18-16-4-2-3-5-16/h8-11,16,18H,2-7,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -2.41378  SlogP: 3.11917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0300816  Sterimol/B1: 2.72245  Sterimol/B2: 3.30473  Sterimol/B3: 3.99443
  Sterimol/B4: 4.12051  Sterimol/L: 19.8338 
 
 Surface and Volume Properties
  Accessible surface: 589.199  Positive charged surface: 424.984  Negative charged surface: 164.216  Volume: 297.375
  Hydrophobic surface: 537.986  Hydrophilic surface: 51.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00725299
CHEMBRIDGE-ZINC02844585