MMsINC Database Search


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MMsINC code: MMs02355010

Type: Neutral
Formula: C₁₂H₉ClO₃

SMILES:

Clc1c2c(ccc1OCC(O)=O)cccc2

InChI:

InChI=1/C12H9ClO3/c13-12-9-4-2-1-3-8(9)5-6-10(12)16-7-11(14)15/h1-6H,7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0529 kcal/mol

Physical Properties
Molecular Weight: 236.654 g/mol	logS: -4.04327	SlogP: 2.9566	Reactive groups: 0

Topological Properties
Globularity: 0.00583652	Sterimol/B1: 2.37421	Sterimol/B2: 2.3759	Sterimol/B3: 3.81214
Sterimol/B4: 5.26278	Sterimol/L: 14.3798

Surface and Volume Properties
Accessible surface: 427.849	Positive charged surface: 203.094	Negative charged surface: 213.684	Volume: 206.375
Hydrophobic surface: 321.606	Hydrophilic surface: 106.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02355011
NCID-ZINC01732247