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CHEMBRIDGE-ZINC00757514

 MMsINC code: MMs00644080
Type: Neutral
Formula: C15H23NO
SMILES:   O1C(CN(CC1C)CCCc1ccccc1)C
InChI:   InChI=1/C15H23NO/c1-13-11-16(12-14(2)17-13)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.46547  SlogP: 2.72837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684236  Sterimol/B1: 2.54814  Sterimol/B2: 3.33867  Sterimol/B3: 3.59708
  Sterimol/B4: 6.3448  Sterimol/L: 15.6671 
 
 Surface and Volume Properties
  Accessible surface: 514.921  Positive charged surface: 367.688  Negative charged surface: 147.233  Volume: 259.375
  Hydrophobic surface: 460.645  Hydrophilic surface: 54.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00644081
CHEMBRIDGE-ZINC00757514