MMsINC Database Search


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MMsINC code: MMs01969809

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)NC(C(OC)=O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C20H18N2O6/c1-27-14-10-12(8-9-13(14)23)16-15(18(24)11-6-4-3-5-7-11)17(19(25)28-2)22-20(26)21-16/h3-10,16,23H,1-2H3,(H2,21,22,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.912 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -4.29788	SlogP: 2.1602	Reactive groups: 1

Topological Properties
Globularity: 0.215319	Sterimol/B1: 3.85656	Sterimol/B2: 4.63881	Sterimol/B3: 6.10962
Sterimol/B4: 6.49687	Sterimol/L: 15.0091

Surface and Volume Properties
Accessible surface: 603.956	Positive charged surface: 407.388	Negative charged surface: 196.568	Volume: 342.25
Hydrophobic surface: 412.672	Hydrophilic surface: 191.284

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.