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CHEMBRIDGE-ZINC02852721

 MMsINC code: MMs00727130
Type: Neutral
Formula: C18H26N2O5
SMILES:   O(CC(O)CNCCO)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C18H26N2O5/c1-4-24-18(23)17-12(2)20(3)16-6-5-14(9-15(16)17)25-11-13(22)10-19-7-8-21/h5-6,9,13,19,21-22H,4,7-8,10-11H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.415 g/mol  logS: -2.00336  SlogP: 1.34422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262073  Sterimol/B1: 2.28669  Sterimol/B2: 2.45123  Sterimol/B3: 4.70087
  Sterimol/B4: 10.0315  Sterimol/L: 18.865 
 
 Surface and Volume Properties
  Accessible surface: 678.122  Positive charged surface: 491.062  Negative charged surface: 181.307  Volume: 345.375
  Hydrophobic surface: 501.59  Hydrophilic surface: 176.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00727131
CHEMBRIDGE-ZINC02852721