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CHEMBRIDGE-ZINC03003424

 MMsINC code: MMs00751343
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CCOCCN1CCCC1)c1ccccc1C(CC)C
InChI:   InChI=1/C18H29NO2/c1-3-16(2)17-8-4-5-9-18(17)21-15-14-20-13-12-19-10-6-7-11-19/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.7343  SlogP: 3.6913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191236  Sterimol/B1: 1.969  Sterimol/B2: 4.22422  Sterimol/B3: 4.66481
  Sterimol/B4: 8.95697  Sterimol/L: 14.2522 
 
 Surface and Volume Properties
  Accessible surface: 599.394  Positive charged surface: 467.322  Negative charged surface: 132.072  Volume: 322.25
  Hydrophobic surface: 554.717  Hydrophilic surface: 44.677
 
 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


MMs00751344
CHEMBRIDGE-ZINC03003424