MMsINC Database Search


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MMsINC code: MMs00044555

Type: Neutral
Formula: C₁₁H₇ClO₃

SMILES:

Clc1cc(ccc1)-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H7ClO3/c12-8-3-1-2-7(6-8)9-4-5-10(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)=31.0125 kcal/mol

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

Topological Properties
Globularity: 2.62448e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09843	Sterimol/B3: 2.51818
Sterimol/B4: 5.65995	Sterimol/L: 13.2343

Surface and Volume Properties
Accessible surface: 410.709	Positive charged surface: 179.721	Negative charged surface: 230.988	Volume: 192.25
Hydrophobic surface: 301.92	Hydrophilic surface: 108.789

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

MMs00044556
APOLLO-ZINC00156743