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CHEMBRIDGE-ZINC04842887

 MMsINC code: MMs00800275
Type: Neutral
Formula: C18H27NO4
SMILES:   O1C(CN(CC1C)CCOCCOc1ccccc1C(=O)C)C
InChI:   InChI=1/C18H27NO4/c1-14-12-19(13-15(2)23-14)8-9-21-10-11-22-18-7-5-4-6-17(18)16(3)20/h4-7,14-15H,8-13H2,1-3H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -2.73396  SlogP: 2.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157458  Sterimol/B1: 3.57889  Sterimol/B2: 4.59625  Sterimol/B3: 4.86134
  Sterimol/B4: 6.27422  Sterimol/L: 16.1059 
 
 Surface and Volume Properties
  Accessible surface: 617.238  Positive charged surface: 456.682  Negative charged surface: 160.557  Volume: 327.75
  Hydrophobic surface: 530.873  Hydrophilic surface: 86.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00800276
CHEMBRIDGE-ZINC04842887