MMsINC Database Search


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MMsINC code: MMs02874642

Type: Ionized
Formula: C₁₅H₁₀ClO₃-

SMILES:

Clc1ccccc1-c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C15H11ClO3/c16-13-4-2-1-3-12(13)11-7-5-10(6-8-11)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)=77.4531 kcal/mol

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

Topological Properties
Globularity: 0.064468	Sterimol/B1: 2.48254	Sterimol/B2: 3.13038	Sterimol/B3: 3.92945
Sterimol/B4: 6.21445	Sterimol/L: 15.8001

Surface and Volume Properties
Accessible surface: 484.939	Positive charged surface: 216.595	Negative charged surface: 267.59	Volume: 244.75
Hydrophobic surface: 358.809	Hydrophilic surface: 126.13

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:

MMs02874641
PUBCHEM-ZINC02135090