MMsINC Database Search


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MMsINC code: MMs00510416

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(CCCC(=O)Nc2cc(ccc2)C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H18N2O5/c1-27-20(26)13-6-4-7-14(12-13)21-17(23)10-5-11-22-18(24)15-8-2-3-9-16(15)19(22)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6326 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.39658	SlogP: 2.4881	Reactive groups: 0

Topological Properties
Globularity: 0.0416876	Sterimol/B1: 1.9942	Sterimol/B2: 4.05141	Sterimol/B3: 4.07912
Sterimol/B4: 8.75387	Sterimol/L: 18.3007

Surface and Volume Properties
Accessible surface: 648.67	Positive charged surface: 404.383	Negative charged surface: 244.287	Volume: 337.5
Hydrophobic surface: 488.917	Hydrophilic surface: 159.753

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.