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NCID-ZINC01652503

MMsINC code: MMs02291718

Type: Ionized
Formula: C₂₃H₁₇N₂O₄-

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C23H18N2O4/c26-21(17-11-5-2-6-12-17)25-20(15-16-9-3-1-4-10-16)22(27)24-19-14-8-7-13-18(19)23(28)29/h1-15H,(H,24,27)(H,25,26)(H,28,29)/p-1/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.707 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.399 g/mol	logS: -6.09656	SlogP: 2.4597	Reactive groups: 0

Topological Properties
Globularity: 0.118413	Sterimol/B1: 2.097	Sterimol/B2: 4.24079	Sterimol/B3: 4.48033
Sterimol/B4: 10.4057	Sterimol/L: 16.1425

Surface and Volume Properties
Accessible surface: 660.903	Positive charged surface: 332.592	Negative charged surface: 328.311	Volume: 366
Hydrophobic surface: 535.045	Hydrophilic surface: 125.858

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

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:

MMs02291717
NCID-ZINC01652503