MMsINC Database Search


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MMsINC code: MMs03582388

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(CC(OCC(=O)c1c2c([nH]c1)cccc2)=O)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C22H21NO5/c1-3-6-15-9-10-20(21(11-15)26-2)27-14-22(25)28-13-19(24)17-12-23-18-8-5-4-7-16(17)18/h3-12,23H,13-14H2,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.634 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.71005	SlogP: 4.0145	Reactive groups: 1

Topological Properties
Globularity: 0.00348533	Sterimol/B1: 2.37929	Sterimol/B2: 2.38074	Sterimol/B3: 2.57536
Sterimol/B4: 8.87742	Sterimol/L: 22.528

Surface and Volume Properties
Accessible surface: 699.917	Positive charged surface: 430.119	Negative charged surface: 264.679	Volume: 364.5
Hydrophobic surface: 548.292	Hydrophilic surface: 151.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.