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ENAMINE-ZINC07015244

 MMsINC code: MMs01720568
Type: Neutral
Formula: C18H27NO5
SMILES:   O(CC(O)CNC1CCC(O)CC1)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C18H27NO5/c1-12(20)13-3-8-17(18(9-13)23-2)24-11-16(22)10-19-14-4-6-15(21)7-5-14/h3,8-9,14-16,19,21-22H,4-7,10-11H2,1-2H3/t14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.416 g/mol  logS: -2.11569  SlogP: 1.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293573  Sterimol/B1: 1.969  Sterimol/B2: 3.35279  Sterimol/B3: 3.52932
  Sterimol/B4: 8.79283  Sterimol/L: 19.6038 
 
 Surface and Volume Properties
  Accessible surface: 642.579  Positive charged surface: 472.484  Negative charged surface: 170.095  Volume: 331.625
  Hydrophobic surface: 483.053  Hydrophilic surface: 159.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01720569
ENAMINE-ZINC07015244