MMsINC Database Search


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MMsINC code: MMs02543130

Type: Ionized
Formula: C₁₀H₄Cl₂NO₃-

SMILES:

Clc1cc(Cl)ccc1-c1onc(c1)C(=O)[O-]

InChI:

InChI=1/C10H5Cl2NO3/c11-5-1-2-6(7(12)3-5)9-4-8(10(14)15)13-16-9/h1-4H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7628 kcal/mol

Physical Properties
Molecular Weight: 257.052 g/mol	logS: -4.27776	SlogP: 2.0119	Reactive groups: 0

Topological Properties
Globularity: 0.0240531	Sterimol/B1: 2.43346	Sterimol/B2: 2.52644	Sterimol/B3: 3.00655
Sterimol/B4: 5.81841	Sterimol/L: 14.3381

Surface and Volume Properties
Accessible surface: 414.827	Positive charged surface: 121.03	Negative charged surface: 293.797	Volume: 196.5
Hydrophobic surface: 293.472	Hydrophilic surface: 121.355

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02543129
OAKWOOD-ZINC01126437