MMsINC Database Search


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MMsINC code: MMs02874625

Type: Ionized
Formula: C₁₅H₁₀ClO₃-

SMILES:

Clc1ccc(cc1)-c1cc(ccc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C15H11ClO3/c16-13-6-4-11(5-7-13)12-3-1-2-10(8-12)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)=73.406 kcal/mol

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

Topological Properties
Globularity: 0.0957101	Sterimol/B1: 2.56186	Sterimol/B2: 2.89141	Sterimol/B3: 4.15085
Sterimol/B4: 6.37003	Sterimol/L: 15.6333

Surface and Volume Properties
Accessible surface: 487.093	Positive charged surface: 207.612	Negative charged surface: 276.305	Volume: 246
Hydrophobic surface: 357.893	Hydrophilic surface: 129.2

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:

MMs02874624
PUBCHEM-ZINC02135047