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CHEMBRIDGE-ZINC02931330

 MMsINC code: MMs00742007
Type: Neutral
Formula: C17H27NO2
SMILES:   O1CCN(CC1)CCCCOc1ccccc1C(C)C
InChI:   InChI=1/C17H27NO2/c1-15(2)16-7-3-4-8-17(16)20-12-6-5-9-18-10-13-19-14-11-18/h3-4,7-8,15H,5-6,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -3.21908  SlogP: 3.3012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414811  Sterimol/B1: 2.30933  Sterimol/B2: 2.86148  Sterimol/B3: 4.90522
  Sterimol/B4: 7.03255  Sterimol/L: 16.8017 
 
 Surface and Volume Properties
  Accessible surface: 585.035  Positive charged surface: 458.526  Negative charged surface: 126.509  Volume: 304.375
  Hydrophobic surface: 528.16  Hydrophilic surface: 56.875
 
 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


MMs00742008
CHEMBRIDGE-ZINC02931330