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CHEMBRIDGE-ZINC04841592

 MMsINC code: MMs00798814
Type: Neutral
Formula: C18H27NO4
SMILES:   O1C(CN(CC1C)CCOCCOc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C18H27NO4/c1-14-12-19(13-15(2)23-14)7-8-21-9-10-22-18-6-4-5-17(11-18)16(3)20/h4-6,11,14-15H,7-10,12-13H2,1-3H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.805 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: 0.103312  Sterimol/B1: 3.05408  Sterimol/B2: 4.69891  Sterimol/B3: 4.92993
  Sterimol/B4: 5.59082  Sterimol/L: 18.2224 
 
 Surface and Volume Properties
  Accessible surface: 627.32  Positive charged surface: 454.226  Negative charged surface: 173.093  Volume: 328.375
  Hydrophobic surface: 526.94  Hydrophilic surface: 100.38
 
 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


MMs00798815
CHEMBRIDGE-ZINC04841592