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PUBCHEM-ZINC06575188

MMsINC code: MMs03804832

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

SMILES:

Oc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C18H18N2O5/c21-15-9-5-4-8-13(15)17(24)20-14(18(25)19-11-16(22)23)10-12-6-2-1-3-7-12/h1-9,14,21H,10-11H2,(H,19,25)(H,20,24)(H,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5299 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -3.42729	SlogP: -0.40063	Reactive groups: 0

Topological Properties
Globularity: 0.0950176	Sterimol/B1: 2.24237	Sterimol/B2: 3.55317	Sterimol/B3: 3.67057
Sterimol/B4: 9.76055	Sterimol/L: 16.1576

Surface and Volume Properties
Accessible surface: 576.286	Positive charged surface: 315.168	Negative charged surface: 261.117	Volume: 316.25
Hydrophobic surface: 396.109	Hydrophilic surface: 180.177

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:

MMs03804831
PUBCHEM-ZINC06575188