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PUBCHEM-ZINC04536272

MMsINC code: MMs03131144

Type: Ionized
Formula: C₁₅H₁₈N₃O₆-

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)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0842 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.324 g/mol	logS: -2.39894	SlogP: -1.3206	Reactive groups: 0

Topological Properties
Globularity: 0.0617273	Sterimol/B1: 2.86395	Sterimol/B2: 4.41495	Sterimol/B3: 4.4655
Sterimol/B4: 7.96044	Sterimol/L: 17.4833

Surface and Volume Properties
Accessible surface: 616.984	Positive charged surface: 365.257	Negative charged surface: 251.727	Volume: 303.5
Hydrophobic surface: 319.248	Hydrophilic surface: 297.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03131143
PUBCHEM-ZINC04536272