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MAYBRIDGE-ZINC00119035

 MMsINC code: MMs02134854
Type: Neutral
Formula: C19H21NO5
SMILES:   O1c2cc(ccc2OC1)CNCC(O)COc1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H21NO5/c1-13(21)15-3-5-17(6-4-15)23-11-16(22)10-20-9-14-2-7-18-19(8-14)25-12-24-18/h2-8,16,20,22H,9-12H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -3.03493  SlogP: 2.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314017  Sterimol/B1: 2.25202  Sterimol/B2: 3.04337  Sterimol/B3: 4.4363
  Sterimol/B4: 5.74649  Sterimol/L: 21.6991 
 
 Surface and Volume Properties
  Accessible surface: 632.351  Positive charged surface: 413.177  Negative charged surface: 219.174  Volume: 329
  Hydrophobic surface: 466.394  Hydrophilic surface: 165.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02134855
MAYBRIDGE-ZINC00119035