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MMsINC code: MMs02900489

Type: Neutral
Formula: C₁₅H₁₈N₂O₆

SMILES:

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

InChI:

InChI=1/C15H18N2O6/c1-23-15(22)12(7-10-5-3-2-4-6-10)17-14(21)11(16-9-18)8-13(19)20/h2-6,9,11-12H,7-8H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3654 kcal/mol

Physical Properties
Molecular Weight: 322.317 g/mol	logS: -1.94726	SlogP: -0.52383	Reactive groups: 0

Topological Properties
Globularity: 0.178479	Sterimol/B1: 2.15649	Sterimol/B2: 3.58368	Sterimol/B3: 4.73016
Sterimol/B4: 10.6416	Sterimol/L: 13.5533

Surface and Volume Properties
Accessible surface: 561.721	Positive charged surface: 375.806	Negative charged surface: 185.915	Volume: 292.75
Hydrophobic surface: 355.804	Hydrophilic surface: 205.917

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02900490
PUBCHEM-ZINC02556591