MMsINC Database Search


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MMsINC code: MMs01467839

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

O(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)CC(=O)NC(=O)NCC

InChI:

InChI=1/C20H18N2O6/c1-2-21-20(27)22-16(23)12-28-19(26)15-10-8-14(9-11-15)18(25)17(24)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,21,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.335 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -4.89908	SlogP: 1.7547	Reactive groups: 1

Topological Properties
Globularity: 0.0266496	Sterimol/B1: 4.02424	Sterimol/B2: 4.07531	Sterimol/B3: 4.37225
Sterimol/B4: 7.06988	Sterimol/L: 20.918

Surface and Volume Properties
Accessible surface: 674.469	Positive charged surface: 388.189	Negative charged surface: 286.28	Volume: 350.25
Hydrophobic surface: 443.357	Hydrophilic surface: 231.112

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.