MMsINC Database Search


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MMsINC code: MMs00004915

Type: Ionized
Formula: C₁₄H₉ClNO₃-

SMILES:

Clc1ccc(cc1N)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6958 kcal/mol

Physical Properties
Molecular Weight: 274.683 g/mol	logS: -4.14271	SlogP: 1.5167	Reactive groups: 0

Topological Properties
Globularity: 0.120425	Sterimol/B1: 2.66118	Sterimol/B2: 3.30035	Sterimol/B3: 5.02442
Sterimol/B4: 5.27189	Sterimol/L: 13.4642

Surface and Volume Properties
Accessible surface: 457.94	Positive charged surface: 200.279	Negative charged surface: 257.662	Volume: 239.625
Hydrophobic surface: 303.551	Hydrophilic surface: 154.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00004914
ACROSORGANICS-ZINC00154508