MMsINC Database Search


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

MMsINC code: MMs03098616

Type: Ionized
Formula: C₁₀H₉ClNO₃-

SMILES:

Clc1cc(ccc1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C10H10ClNO3/c1-6(10(14)15)12-9(13)7-3-2-4-8(11)5-7/h2-6H,1H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.595 kcal/mol

Physical Properties
Molecular Weight: 226.639 g/mol	logS: -2.8488	SlogP: 0.2082	Reactive groups: 0

Topological Properties
Globularity: 0.0711894	Sterimol/B1: 2.09893	Sterimol/B2: 3.42543	Sterimol/B3: 4.09927
Sterimol/B4: 5.39539	Sterimol/L: 12.8347

Surface and Volume Properties
Accessible surface: 409.607	Positive charged surface: 174.214	Negative charged surface: 235.393	Volume: 197.625
Hydrophobic surface: 273.734	Hydrophilic surface: 135.873

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

MMs03098615
PUBCHEM-ZINC04201395