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MMsINC code: MMs03131143

Type: Neutral
Formula: C₁₅H₁₉N₃O₆

SMILES:

O(Cc1ccccc1)C(=O)NC(CCC(=O)N)C(=O)NCC(O)=O

InChI:

InChI=1/C15H19N3O6/c16-12(19)7-6-11(14(22)17-8-13(20)21)18-15(23)24-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,16,19)(H,17,22)(H,18,23)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3281 kcal/mol

Physical Properties
Molecular Weight: 337.332 g/mol	logS: -2.13849	SlogP: 0.0141	Reactive groups: 0

Topological Properties
Globularity: 0.0421576	Sterimol/B1: 2.66483	Sterimol/B2: 3.20713	Sterimol/B3: 4.15844
Sterimol/B4: 8.19875	Sterimol/L: 18.7427

Surface and Volume Properties
Accessible surface: 613.051	Positive charged surface: 383.534	Negative charged surface: 229.517	Volume: 302.25
Hydrophobic surface: 305.441	Hydrophilic surface: 307.61

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03131144
PUBCHEM-ZINC04536272