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PUBCHEM-ZINC03165923

MMsINC code: MMs03004221

Type: Ionized
Formula: C₁₉H₁₉N₂O₆-

SMILES:

Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(25)20-11-17(23)24)21-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,25)(H,21,26)(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4471 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.369 g/mol	logS: -3.50411	SlogP: 0.36217	Reactive groups: 0

Topological Properties
Globularity: 0.087654	Sterimol/B1: 3.19544	Sterimol/B2: 3.52871	Sterimol/B3: 4.30803
Sterimol/B4: 9.17117	Sterimol/L: 17.7746

Surface and Volume Properties
Accessible surface: 645	Positive charged surface: 363.156	Negative charged surface: 281.844	Volume: 342.25
Hydrophobic surface: 416.352	Hydrophilic surface: 228.648

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:

MMs03004220
PUBCHEM-ZINC03165923