MMsINC Database Search


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MMsINC code: MMs02009461

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1

InChI:

InChI=1/C22H21NO4/c1-25-20-12-17(13-21(14-20)26-2)22(24)23-18-8-10-19(11-9-18)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.007 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.27391	SlogP: 4.8015	Reactive groups: 0

Topological Properties
Globularity: 0.0186763	Sterimol/B1: 2.41939	Sterimol/B2: 3.30442	Sterimol/B3: 3.48575
Sterimol/B4: 7.09139	Sterimol/L: 21.7266

Surface and Volume Properties
Accessible surface: 669.7	Positive charged surface: 433.903	Negative charged surface: 235.797	Volume: 354.25
Hydrophobic surface: 601.229	Hydrophilic surface: 68.471

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.