MMsINC Database Search


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MMsINC code: MMs02987201

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1c(OC)cc(NC(=O)Cn2cc(c3c2cccc3)C=O)cc1OC

InChI:

InChI=1/C20H20N2O5/c1-25-17-8-14(9-18(26-2)20(17)27-3)21-19(24)11-22-10-13(12-23)15-6-4-5-7-16(15)22/h4-10,12H,11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.453 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.72247	SlogP: 3.3847	Reactive groups: 1

Topological Properties
Globularity: 0.0875831	Sterimol/B1: 2.4727	Sterimol/B2: 3.4801	Sterimol/B3: 5.01853
Sterimol/B4: 8.42346	Sterimol/L: 16.45

Surface and Volume Properties
Accessible surface: 644	Positive charged surface: 467.591	Negative charged surface: 170.767	Volume: 348.875
Hydrophobic surface: 516.568	Hydrophilic surface: 127.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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.