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CHEMBRIDGE-ZINC04841027

 MMsINC code: MMs00798177
Type: Neutral
Formula: C18H27NO2
SMILES:   O(CCCCN1CC(CCC1)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C18H27NO2/c1-15-6-5-12-19(14-15)11-3-4-13-21-18-9-7-17(8-10-18)16(2)20/h7-10,15H,3-6,11-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.00488  SlogP: 3.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221879  Sterimol/B1: 2.34262  Sterimol/B2: 3.99141  Sterimol/B3: 4.09712
  Sterimol/B4: 4.70213  Sterimol/L: 19.8668 
 
 Surface and Volume Properties
  Accessible surface: 593.467  Positive charged surface: 433.613  Negative charged surface: 159.855  Volume: 314.75
  Hydrophobic surface: 522.292  Hydrophilic surface: 71.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00798178
CHEMBRIDGE-ZINC04841027