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PUBCHEM-ZINC06575199

MMsINC code: MMs03804849

Type: Ionized
Formula: C₁₉H₁₄ClN₂O₄-

SMILES:

Clc1cc2c([nH]cc2C(=O)C(=O)NC(Cc2ccccc2)C(=O)[O-])cc1

InChI:

InChI=1/C19H15ClN2O4/c20-12-6-7-15-13(9-12)14(10-21-15)17(23)18(24)22-16(19(25)26)8-11-4-2-1-3-5-11/h1-7,9-10,16,21H,8H2,(H,22,24)(H,25,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0026 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.784 g/mol	logS: -4.97221	SlogP: 1.48137	Reactive groups: 0

Topological Properties
Globularity: 0.12423	Sterimol/B1: 2.49703	Sterimol/B2: 3.38256	Sterimol/B3: 5.44274
Sterimol/B4: 8.78598	Sterimol/L: 15.313

Surface and Volume Properties
Accessible surface: 597.16	Positive charged surface: 263.463	Negative charged surface: 328.128	Volume: 328.375
Hydrophobic surface: 417.091	Hydrophilic surface: 180.069

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:

MMs03804848
PUBCHEM-ZINC06575199