MMsINC Database Search


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MMsINC code: MMs02987957

Type: Ionized
Formula: C₁₁H₈Cl₂NO₃-

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NCC(=O)[O-]

InChI:

InChI=1/C11H9Cl2NO3/c12-8-3-1-7(9(13)5-8)2-4-10(15)14-6-11(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/p-1/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9514 kcal/mol

Physical Properties
Molecular Weight: 273.095 g/mol	logS: -3.7617	SlogP: 0.8727	Reactive groups: 0

Topological Properties
Globularity: 0.028846	Sterimol/B1: 2.33339	Sterimol/B2: 2.514	Sterimol/B3: 3.13769
Sterimol/B4: 6.33447	Sterimol/L: 16.4188

Surface and Volume Properties
Accessible surface: 471.854	Positive charged surface: 180.002	Negative charged surface: 291.852	Volume: 224.125
Hydrophobic surface: 324.521	Hydrophilic surface: 147.333

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:

MMs02987956
PUBCHEM-ZINC03060139