MMsINC Database Search


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MMsINC code: MMs02246932

Type: Ionized
Formula: C₉H₉ClNO₃-

SMILES:

Clc1ccc(cc1)C(NO)CC(=O)[O-]

InChI:

InChI=1/C9H10ClNO3/c10-7-3-1-6(2-4-7)8(11-14)5-9(12)13/h1-4,8,11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0285 kcal/mol

Physical Properties
Molecular Weight: 214.628 g/mol	logS: -1.72569	SlogP: 0.5954	Reactive groups: 0

Topological Properties
Globularity: 0.167146	Sterimol/B1: 2.64991	Sterimol/B2: 3.55355	Sterimol/B3: 3.75321
Sterimol/B4: 4.67853	Sterimol/L: 12.8268

Surface and Volume Properties
Accessible surface: 393.034	Positive charged surface: 170.563	Negative charged surface: 222.472	Volume: 183
Hydrophobic surface: 241.091	Hydrophilic surface: 151.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02246931
NCID-ZINC01592373