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COMGENEX-ZINC06687685

MMsINC code: MMs01182049

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H18N2O4/c22-18(17-12-15(21-25-17)14-9-5-2-6-10-14)20-16(19(23)24)11-13-7-3-1-4-8-13/h1-10,16-17H,11-12H2,(H,20,22)(H,23,24)/p-1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8104 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.20633	SlogP: 0.65697	Reactive groups: 0

Topological Properties
Globularity: 0.0440483	Sterimol/B1: 2.4959	Sterimol/B2: 3.3556	Sterimol/B3: 3.8422
Sterimol/B4: 8.50806	Sterimol/L: 16.8636

Surface and Volume Properties
Accessible surface: 587.4	Positive charged surface: 302.365	Negative charged surface: 285.035	Volume: 319.5
Hydrophobic surface: 434.287	Hydrophilic surface: 153.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01182048
COMGENEX-ZINC06687685