MMsINC Database Search


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MMsINC code: MMs00171443

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)Nc1cc(OC)c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C20H22N2O5/c1-12(2)19(23)22-15-6-5-14(11-17(15)25-3)21-20(24)13-4-7-16-18(10-13)27-9-8-26-16/h4-7,10-12H,8-9H2,1-3H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.307 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.26784	SlogP: 3.3132	Reactive groups: 0

Topological Properties
Globularity: 0.0142341	Sterimol/B1: 2.85857	Sterimol/B2: 2.89746	Sterimol/B3: 3.04407
Sterimol/B4: 7.08987	Sterimol/L: 20.9617

Surface and Volume Properties
Accessible surface: 644.503	Positive charged surface: 460.493	Negative charged surface: 184.009	Volume: 348.5
Hydrophobic surface: 516.198	Hydrophilic surface: 128.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.