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IBS-ZINC02139950

 MMsINC code: MMs01794709
Type: Neutral
Formula: C20H21NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)c1ccccc1O)c2OC
InChI:   InChI=1/C20H21NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h3-6,9,14,22H,7-8,10-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -3.0649  SlogP: 3.02697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325112  Sterimol/B1: 2.2882  Sterimol/B2: 4.72187  Sterimol/B3: 4.96642
  Sterimol/B4: 10.3264  Sterimol/L: 13.02 
 
 Surface and Volume Properties
  Accessible surface: 571.963  Positive charged surface: 427.274  Negative charged surface: 144.689  Volume: 331.5
  Hydrophobic surface: 470.407  Hydrophilic surface: 101.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01794710
IBS-ZINC02139950