MMsINC Database Search


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MMsINC code: MMs03001957

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(c1ccc(\N=C\c2cc(OC)c(OC)c(OC)c2)cc1)c1ccccc1

InChI:

InChI=1/C22H21NO4/c1-24-20-13-16(14-21(25-2)22(20)26-3)15-23-17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h4-15H,1-3H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.603 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.24347	SlogP: 5.2553	Reactive groups: 0

Topological Properties
Globularity: 0.023324	Sterimol/B1: 2.38861	Sterimol/B2: 2.60482	Sterimol/B3: 3.72287
Sterimol/B4: 9.4562	Sterimol/L: 20.3473

Surface and Volume Properties
Accessible surface: 678.044	Positive charged surface: 485.044	Negative charged surface: 192.999	Volume: 358.625
Hydrophobic surface: 641.582	Hydrophilic surface: 36.462

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.