MMsINC Database Search


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MMsINC code: MMs01996112

Type: Ionized
Formula: C₂₀H₁₃ClNO₄-

SMILES:

Clc1cc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])c(O)cc1

InChI:

InChI=1/C20H14ClNO4/c21-12-9-10-18(23)17(11-12)22-19(24)15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(25)26/h1-11,23H,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8215 kcal/mol

Physical Properties
Molecular Weight: 366.78 g/mol	logS: -6.38344	SlogP: 3.3284	Reactive groups: 0

Topological Properties
Globularity: 0.254497	Sterimol/B1: 3.60581	Sterimol/B2: 4.505	Sterimol/B3: 5.31869
Sterimol/B4: 8.00931	Sterimol/L: 14.2403

Surface and Volume Properties
Accessible surface: 566.691	Positive charged surface: 259.116	Negative charged surface: 307.575	Volume: 322.625
Hydrophobic surface: 457.434	Hydrophilic surface: 109.257

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

search links for this molecule:

Parent related molecule:

MMs01996111
IFLAB-ZINC02700792