MMsINC Database Search


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MMsINC code: MMs02859206

Type: Ionized
Formula: C₈H₆ClO₄-

SMILES:

Clc1cc(O)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C8H7ClO4/c1-13-7-2-4(8(11)12)5(9)3-6(7)10/h2-3,10H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1945 kcal/mol

Physical Properties
Molecular Weight: 201.585 g/mol	logS: -2.03745	SlogP: 0.4177	Reactive groups: 0

Topological Properties
Globularity: 0.0353343	Sterimol/B1: 2.66586	Sterimol/B2: 2.66742	Sterimol/B3: 3.5925
Sterimol/B4: 5.46322	Sterimol/L: 11.0846

Surface and Volume Properties
Accessible surface: 361.488	Positive charged surface: 174.717	Negative charged surface: 186.771	Volume: 162.375
Hydrophobic surface: 231.672	Hydrophilic surface: 129.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02859205
PUBCHEM-ZINC02032184