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PUBCHEM-ZINC06844421

MMsINC code: MMs03872214

Type: Ionized
Formula: C₁₉H₁₉N₂O₅-

SMILES:

O(C(=O)c1ccccc1NC(=O)NC(Cc1ccccc1)C(=O)[O-])CC

InChI:

InChI=1/C19H20N2O5/c1-2-26-18(24)14-10-6-7-11-15(14)20-19(25)21-16(17(22)23)12-13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,22,23)(H2,20,21,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9727 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.37 g/mol	logS: -4.22279	SlogP: 1.34597	Reactive groups: 0

Topological Properties
Globularity: 0.113977	Sterimol/B1: 3.48264	Sterimol/B2: 4.55071	Sterimol/B3: 4.73767
Sterimol/B4: 7.15422	Sterimol/L: 15.6561

Surface and Volume Properties
Accessible surface: 623.319	Positive charged surface: 367.897	Negative charged surface: 255.422	Volume: 337.875
Hydrophobic surface: 455.333	Hydrophilic surface: 167.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03872213
PUBCHEM-ZINC06844421