MMsINC Database Search


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MMsINC code: MMs03470036

Type: Ionized
Formula: C₁₂H₁₀ClO₄-

SMILES:

Clc1ccccc1CCC(=O)CC(=O)C(=O)[O-]

InChI:

InChI=1/C12H11ClO4/c13-10-4-2-1-3-8(10)5-6-9(14)7-11(15)12(16)17/h1-4H,5-7H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.925 kcal/mol

Physical Properties
Molecular Weight: 253.661 g/mol	logS: -2.83703	SlogP: 0.55077	Reactive groups: 1

Topological Properties
Globularity: 0.0612406	Sterimol/B1: 2.53494	Sterimol/B2: 2.96859	Sterimol/B3: 3.41422
Sterimol/B4: 6.42402	Sterimol/L: 13.9914

Surface and Volume Properties
Accessible surface: 448.323	Positive charged surface: 189.201	Negative charged surface: 259.123	Volume: 221.625
Hydrophobic surface: 296.552	Hydrophilic surface: 151.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03470031
PUBCHEM-ZINC05974359