MMsINC Database Search


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MMsINC code: MMs00319080

Type: Neutral
Formula: C₉H₇ClO₃

SMILES:

Clc1cc2CC(Oc2cc1)C(O)=O

InChI:

InChI=1/C9H7ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-3,8H,4H2,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3649 kcal/mol

Physical Properties
Molecular Weight: 198.605 g/mol	logS: -2.34926	SlogP: 1.72807	Reactive groups: 0

Topological Properties
Globularity: 0.0407009	Sterimol/B1: 2.63026	Sterimol/B2: 3.11923	Sterimol/B3: 3.28287
Sterimol/B4: 4.61047	Sterimol/L: 12.5435

Surface and Volume Properties
Accessible surface: 370.331	Positive charged surface: 178.141	Negative charged surface: 192.19	Volume: 166
Hydrophobic surface: 258.388	Hydrophilic surface: 111.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00319081
ASINEX-ZINC04218272