MMsINC Database Search


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MMsINC code: MMs02336245

Type: Neutral
Formula: C₁₅H₁₈N₂O₇

SMILES:

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

InChI:

InChI=1/C15H18N2O7/c1-23-13(19)7-11(14(20)21)17-12(18)8-16-15(22)24-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,22)(H,17,18)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2645 kcal/mol

Physical Properties
Molecular Weight: 338.316 g/mol	logS: -2.06633	SlogP: 0.3117	Reactive groups: 1

Topological Properties
Globularity: 0.0416584	Sterimol/B1: 1.98105	Sterimol/B2: 3.09579	Sterimol/B3: 4.14656
Sterimol/B4: 8.73896	Sterimol/L: 18.7234

Surface and Volume Properties
Accessible surface: 623.793	Positive charged surface: 406.865	Negative charged surface: 216.929	Volume: 302.25
Hydrophobic surface: 391.331	Hydrophilic surface: 232.462

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02336246
NCID-ZINC01708438