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PUBCHEM-ZINC06863280

 MMsINC code: MMs03881527
Type: Neutral
Formula: C18H27NO5
SMILES:   O1CCOC12CCN(CC2)CC(O)CC(O)c1ccc(cc1)CO
InChI:   InChI=1/C18H27NO5/c20-13-14-1-3-15(4-2-14)17(22)11-16(21)12-19-7-5-18(6-8-19)23-9-10-24-18/h1-4,16-17,20-22H,5-13H2/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.416 g/mol  logS: -1.8665  SlogP: 1.1641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494402  Sterimol/B1: 2.9467  Sterimol/B2: 3.02085  Sterimol/B3: 4.34981
  Sterimol/B4: 4.59044  Sterimol/L: 19.843 
 
 Surface and Volume Properties
  Accessible surface: 617.772  Positive charged surface: 468.048  Negative charged surface: 149.724  Volume: 330.75
  Hydrophobic surface: 464.496  Hydrophilic surface: 153.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03881528
PUBCHEM-ZINC06863280