MMsINC Database Search


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MMsINC code: MMs03413663

Type: Neutral
Formula: C₁₁H₇ClO₂

SMILES:

Clc1c2c(cccc2C(O)=O)ccc1

InChI:

InChI=1/C11H7ClO2/c12-9-6-2-4-7-3-1-5-8(10(7)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)=64.5452 kcal/mol

Physical Properties
Molecular Weight: 206.628 g/mol	logS: -3.96645	SlogP: 3.1914	Reactive groups: 0

Topological Properties
Globularity: 0.0328956	Sterimol/B1: 2.53688	Sterimol/B2: 2.667	Sterimol/B3: 3.01002
Sterimol/B4: 7.33682	Sterimol/L: 10.0624

Surface and Volume Properties
Accessible surface: 362.823	Positive charged surface: 159.999	Negative charged surface: 192.012	Volume: 177.75
Hydrophobic surface: 282.538	Hydrophilic surface: 80.285

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

MMs03413664
PUBCHEM-ZINC05846095