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ASINEX-ZINC06150019

 MMsINC code: MMs00441667
Type: Neutral
Formula: C20H21NO4
SMILES:   O1C(CN(CC1C)Cc1c2OC(=O)c3c(-c2ccc1O)cccc3)C
InChI:   InChI=1/C20H21NO4/c1-12-9-21(10-13(2)24-12)11-17-18(22)8-7-15-14-5-3-4-6-16(14)20(23)25-19(15)17/h3-8,12-13,22H,9-11H2,1-2H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -5.14696  SlogP: 3.4674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103742  Sterimol/B1: 2.37434  Sterimol/B2: 3.59342  Sterimol/B3: 4.56264
  Sterimol/B4: 7.84886  Sterimol/L: 15.501 
 
 Surface and Volume Properties
  Accessible surface: 578.329  Positive charged surface: 370.303  Negative charged surface: 198.22  Volume: 321.875
  Hydrophobic surface: 434.83  Hydrophilic surface: 143.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00441668
ASINEX-ZINC06150019