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CHEMBRIDGE-ZINC02897795

 MMsINC code: MMs00738162
Type: Neutral
Formula: C18H31NO
SMILES:   O(CCCCCCNCCCC)c1ccc(cc1)CC
InChI:   InChI=1/C18H31NO/c1-3-5-14-19-15-8-6-7-9-16-20-18-12-10-17(4-2)11-13-18/h10-13,19H,3-9,14-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.452 g/mol  logS: -4.04262  SlogP: 4.57787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125061  Sterimol/B1: 2.5811  Sterimol/B2: 2.61034  Sterimol/B3: 3.09758
  Sterimol/B4: 5.17342  Sterimol/L: 24.0581 
 
 Surface and Volume Properties
  Accessible surface: 656.188  Positive charged surface: 502.881  Negative charged surface: 153.307  Volume: 323.125
  Hydrophobic surface: 583.882  Hydrophilic surface: 72.306
 
 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: 0
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Ions/Tautomers related molecules


MMs00738163
CHEMBRIDGE-ZINC02897795