MMsINC Database Search


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MMsINC code: MMs03692964

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

SMILES:

Oc1ccc(cc1)CC(NC(=O)CN1C(=O)c2c(cccc2)C1=O)C(OC)=O

InChI:

InChI=1/C20H18N2O6/c1-28-20(27)16(10-12-6-8-13(23)9-7-12)21-17(24)11-22-18(25)14-4-2-3-5-15(14)19(22)26/h2-9,16,23H,10-11H2,1H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.446 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -3.98289	SlogP: 0.88867	Reactive groups: 0

Topological Properties
Globularity: 0.0868267	Sterimol/B1: 1.9696	Sterimol/B2: 3.025	Sterimol/B3: 4.69732
Sterimol/B4: 11.4806	Sterimol/L: 15.4213

Surface and Volume Properties
Accessible surface: 640.922	Positive charged surface: 391.62	Negative charged surface: 249.301	Volume: 345.5
Hydrophobic surface: 453.431	Hydrophilic surface: 187.491

Pharmacophoric Properties
Hydrogen bond donors: 2	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.