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MMsINC code: MMs02274061

Type: Neutral
Formula: C₁₄H₁₁ClO₃

SMILES:

Clc1ccccc1-c1ccccc1OCC(O)=O

InChI:

InChI=1/C14H11ClO3/c15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)18-9-14(16)17/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1181 kcal/mol

Physical Properties
Molecular Weight: 262.692 g/mol	logS: -4.59177	SlogP: 3.4704	Reactive groups: 0

Topological Properties
Globularity: 0.122518	Sterimol/B1: 2.5505	Sterimol/B2: 3.49967	Sterimol/B3: 4.28079
Sterimol/B4: 8.94895	Sterimol/L: 11.5027

Surface and Volume Properties
Accessible surface: 458.326	Positive charged surface: 237.856	Negative charged surface: 219.085	Volume: 238
Hydrophobic surface: 361.519	Hydrophilic surface: 96.807

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

MMs02274062
NCID-ZINC01628221