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CHEMBRIDGE-ZINC04989422

 MMsINC code: MMs00821621
Type: Neutral
Formula: C17H27NO
SMILES:   O(C)c1ccc(cc1)CCNC1CCCCCCC1
InChI:   InChI=1/C17H27NO/c1-19-17-11-9-15(10-12-17)13-14-18-16-7-5-3-2-4-6-8-16/h9-12,16,18H,2-8,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.73881  SlogP: 3.94017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911018  Sterimol/B1: 2.81564  Sterimol/B2: 3.45491  Sterimol/B3: 4.29967
  Sterimol/B4: 5.41928  Sterimol/L: 16.3193 
 
 Surface and Volume Properties
  Accessible surface: 546.293  Positive charged surface: 410.587  Negative charged surface: 135.706  Volume: 291.75
  Hydrophobic surface: 522.009  Hydrophilic surface: 24.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00821622
CHEMBRIDGE-ZINC04989422