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ASINEX-ZINC02097551

 MMsINC code: MMs00263762
Type: Neutral
Formula: C21H21NO6
SMILES:   O1C(c2c(c(OC)c(OC)cc2)C1=O)C1N(CCc2c1cc1OCOc1c2)C
InChI:   InChI=1/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.79453  SlogP: 3.06417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211133  Sterimol/B1: 2.15409  Sterimol/B2: 3.7899  Sterimol/B3: 4.32517
  Sterimol/B4: 8.85892  Sterimol/L: 15.2489 
 
 Surface and Volume Properties
  Accessible surface: 581.014  Positive charged surface: 447.233  Negative charged surface: 133.78  Volume: 345.5
  Hydrophobic surface: 463.339  Hydrophilic surface: 117.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00263763
ASINEX-ZINC02097551