MMsINC Database Search


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

MMsINC code: MMs02874265

Type: Ionized
Formula: C₁₅H₁₀ClO₃-

SMILES:

Clc1ccc(cc1)-c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C15H11ClO3/c16-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(17)15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3577 kcal/mol

Physical Properties
Molecular Weight: 273.695 g/mol	logS: -5.16822	SlogP: 1.86847	Reactive groups: 0

Topological Properties
Globularity: 0.0489125	Sterimol/B1: 2.11542	Sterimol/B2: 3.1673	Sterimol/B3: 4.16528
Sterimol/B4: 4.19787	Sterimol/L: 16.9432

Surface and Volume Properties
Accessible surface: 498.192	Positive charged surface: 208.818	Negative charged surface: 284.633	Volume: 247.125
Hydrophobic surface: 367.417	Hydrophilic surface: 130.775

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:

MMs02874264
PUBCHEM-ZINC02127809