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IFLAB-ZINC04263179

 MMsINC code: MMs02031663
Type: Neutral
Formula: C18H27NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1cc2CCCc2cc1)C
InChI:   InChI=1/C18H27NO3/c1-13-9-19(10-14(2)22-13)11-17(20)12-21-18-7-6-15-4-3-5-16(15)8-18/h6-8,13-14,17,20H,3-5,9-12H2,1-2H3/t13-,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -3.43753  SlogP: 2.02414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453147  Sterimol/B1: 1.969  Sterimol/B2: 3.03369  Sterimol/B3: 4.98837
  Sterimol/B4: 5.73504  Sterimol/L: 18.0766 
 
 Surface and Volume Properties
  Accessible surface: 600.763  Positive charged surface: 445.522  Negative charged surface: 155.242  Volume: 318.25
  Hydrophobic surface: 501.8  Hydrophilic surface: 98.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02031664
IFLAB-ZINC04263179