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CHEMBRIDGE-ZINC01652527

MMsINC code: MMs00694865

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)NC(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C19H18N2O4/c1-13(19(24)25)20-18(23)16(12-14-8-4-2-5-9-14)21-17(22)15-10-6-3-7-11-15/h2-13H,1H3,(H,20,23)(H,21,22)(H,24,25)/p-1/b16-12-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7538 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.62635	SlogP: 0.7121	Reactive groups: 0

Topological Properties
Globularity: 0.109816	Sterimol/B1: 3.77122	Sterimol/B2: 4.15455	Sterimol/B3: 4.5271
Sterimol/B4: 8.16589	Sterimol/L: 15.1116

Surface and Volume Properties
Accessible surface: 602.571	Positive charged surface: 319.947	Negative charged surface: 282.623	Volume: 325.75
Hydrophobic surface: 447.411	Hydrophilic surface: 155.16

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:

MMs00694864
CHEMBRIDGE-ZINC01652527