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MMsINC code: MMs03313043

Type: Neutral
Formula: C₁₁H₈ClNO₂

SMILES:

Clc1ccc(cc1)-c1[nH]c(cc1)C(O)=O

InChI:

InChI=1/C11H8ClNO2/c12-8-3-1-7(2-4-8)9-5-6-10(13-9)11(14)15/h1-6,13H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3543 kcal/mol

Physical Properties
Molecular Weight: 221.643 g/mol	logS: -3.07989	SlogP: 3.0333	Reactive groups: 0

Topological Properties
Globularity: 7.80172e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09879	Sterimol/B3: 2.95843
Sterimol/B4: 5.15649	Sterimol/L: 14.1756

Surface and Volume Properties
Accessible surface: 408.761	Positive charged surface: 171.27	Negative charged surface: 237.491	Volume: 195.75
Hydrophobic surface: 279.569	Hydrophilic surface: 129.192

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03313044
PUBCHEM-ZINC05579698