MMsINC Database Search


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MMsINC code: MMs03801951

Type: Neutral
Formula: C₁₁H₉ClO₃

SMILES:

Clc1ccccc1-c1oc(cc1)C(O)O

InChI:

InChI=1/C11H9ClO3/c12-8-4-2-1-3-7(8)9-5-6-10(15-9)11(13)14/h1-6,11,13-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3318 kcal/mol

Physical Properties
Molecular Weight: 224.643 g/mol	logS: -3.71513	SlogP: 2.6787	Reactive groups: 0

Topological Properties
Globularity: 0.0616611	Sterimol/B1: 2.37919	Sterimol/B2: 3.12508	Sterimol/B3: 3.63694
Sterimol/B4: 5.0923	Sterimol/L: 12.7746

Surface and Volume Properties
Accessible surface: 414.381	Positive charged surface: 210.899	Negative charged surface: 203.482	Volume: 198.375
Hydrophobic surface: 311.522	Hydrophilic surface: 102.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.