MMsINC Database Search


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MMsINC code: MMs01315478

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

Oc1ccccc1C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C22H19NO4/c24-19-14-8-7-13-18(19)22(26)27-15-20(25)23-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21,24H,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8459 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.11303	SlogP: 3.5503	Reactive groups: 0

Topological Properties
Globularity: 0.0874543	Sterimol/B1: 2.14599	Sterimol/B2: 3.63168	Sterimol/B3: 4.96502
Sterimol/B4: 8.79777	Sterimol/L: 17.8204

Surface and Volume Properties
Accessible surface: 651.229	Positive charged surface: 362.704	Negative charged surface: 288.526	Volume: 349.625
Hydrophobic surface: 540.488	Hydrophilic surface: 110.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.