MMsINC Database Search


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MMsINC code: MMs02351695

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(C(OC)=O)CO

InChI:

InChI=1/C14H18N2O6/c1-21-13(19)11(8-17)16-12(18)7-15-14(20)22-9-10-5-3-2-4-6-10/h2-6,11,17H,7-9H2,1H3,(H,15,20)(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8938 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -1.98603	SlogP: -0.1707	Reactive groups: 0

Topological Properties
Globularity: 0.0401802	Sterimol/B1: 2.55694	Sterimol/B2: 2.8069	Sterimol/B3: 4.3811
Sterimol/B4: 5.37006	Sterimol/L: 19.9918

Surface and Volume Properties
Accessible surface: 599.522	Positive charged surface: 414.298	Negative charged surface: 185.223	Volume: 282.75
Hydrophobic surface: 401.462	Hydrophilic surface: 198.06

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.