MMsINC Database Search


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MMsINC code: MMs00004428

Type: Neutral
Formula: C₁₁H₇ClO₃

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5222 kcal/mol

Physical Properties
Molecular Weight: 222.627 g/mol	logS: -4.23532	SlogP: 3.2982	Reactive groups: 0

Topological Properties
Globularity: 2.20512e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09862	Sterimol/B3: 2.78296
Sterimol/B4: 5.29908	Sterimol/L: 14.1505

Surface and Volume Properties
Accessible surface: 412.539	Positive charged surface: 179.998	Negative charged surface: 232.541	Volume: 191.875
Hydrophobic surface: 303.329	Hydrophilic surface: 109.21

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

MMs00004429
ACROSORGANICS-ZINC00135054