MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00074973

Type: Ionized
Formula: C₁₄H₆Cl₂NO₃-

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C(/C#N)\C(=O)[O-]

InChI:

InChI=1/C14H7Cl2NO3/c15-9-1-3-12(16)11(6-9)13-4-2-10(20-13)5-8(7-17)14(18)19/h1-6H,(H,18,19)/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4012 kcal/mol

Physical Properties
Molecular Weight: 307.112 g/mol	logS: -6.12284	SlogP: 2.91028	Reactive groups: 0

Topological Properties
Globularity: 0.0670531	Sterimol/B1: 3.70213	Sterimol/B2: 3.91748	Sterimol/B3: 4.30823
Sterimol/B4: 5.49932	Sterimol/L: 14.6887

Surface and Volume Properties
Accessible surface: 489.413	Positive charged surface: 164.351	Negative charged surface: 325.062	Volume: 251
Hydrophobic surface: 344.759	Hydrophilic surface: 144.654

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

search links for this molecule:

Parent related molecule:

MMs00074972
ASINEX-ZINC00101293