MMsINC Database Search


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MMsINC code: MMs02236162

Type: Neutral
Formula: C₉H₇ClO₄

SMILES:

Clc1cc(CC(O)=O)c(cc1)C(O)=O

InChI:

InChI=1/C9H7ClO4/c10-6-1-2-7(9(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6911 kcal/mol

Physical Properties
Molecular Weight: 214.604 g/mol	logS: -2.11944	SlogP: 1.66527	Reactive groups: 0

Topological Properties
Globularity: 0.105045	Sterimol/B1: 3.02967	Sterimol/B2: 3.20515	Sterimol/B3: 4.64857
Sterimol/B4: 5.16797	Sterimol/L: 10.8156

Surface and Volume Properties
Accessible surface: 373.583	Positive charged surface: 178.917	Negative charged surface: 194.667	Volume: 173.125
Hydrophobic surface: 209.565	Hydrophilic surface: 164.018

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02236163
NCID-ZINC01578016