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PUBCHEM-ZINC01851457

MMsINC code: MMs02825829

Type: Ionized
Formula: C₁₉H₁₄ClN₂O₄-

SMILES:

Clc1ccc(cc1)C(=O)NC(Cc1cc(O)nc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(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)=62.7623 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.784 g/mol	logS: -4.88881	SlogP: 1.68477	Reactive groups: 0

Topological Properties
Globularity: 0.0981098	Sterimol/B1: 2.74416	Sterimol/B2: 4.52158	Sterimol/B3: 4.77566
Sterimol/B4: 6.35517	Sterimol/L: 17.3741

Surface and Volume Properties
Accessible surface: 581.315	Positive charged surface: 259.204	Negative charged surface: 318.962	Volume: 325.75
Hydrophobic surface: 401.698	Hydrophilic surface: 179.617

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02825828
PUBCHEM-ZINC01851457