MMsINC Database Search


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MMsINC code: MMs00173432

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O(C(=O)c1cccnc1)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H14N2O5/c1-22-15(20)11-4-6-13(7-5-11)18-14(19)10-23-16(21)12-3-2-8-17-9-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4109 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -2.88663	SlogP: 1.6637	Reactive groups: 0

Topological Properties
Globularity: 0.0109707	Sterimol/B1: 2.12005	Sterimol/B2: 3.18926	Sterimol/B3: 3.25256
Sterimol/B4: 5.03845	Sterimol/L: 20.3883

Surface and Volume Properties
Accessible surface: 574.507	Positive charged surface: 387.55	Negative charged surface: 186.957	Volume: 286.375
Hydrophobic surface: 432.033	Hydrophilic surface: 142.474

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.