MMsINC Database Search


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MMsINC code: MMs02337060

Type: Neutral
Formula: C₁₁H₈ClNO₂

SMILES:

ClCC(=O)c1c2c(ncc1)c(O)ccc2

InChI:

InChI=1/C11H8ClNO2/c12-6-10(15)7-4-5-13-11-8(7)2-1-3-9(11)14/h1-5,14H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.477 kcal/mol

Physical Properties
Molecular Weight: 221.643 g/mol	logS: -2.68166	SlogP: 2.3619	Reactive groups: 1

Topological Properties
Globularity: 0.0149929	Sterimol/B1: 2.17791	Sterimol/B2: 2.52717	Sterimol/B3: 2.56515
Sterimol/B4: 6.91118	Sterimol/L: 12.2631

Surface and Volume Properties
Accessible surface: 400.091	Positive charged surface: 212.606	Negative charged surface: 181.949	Volume: 193.125
Hydrophobic surface: 235.603	Hydrophilic surface: 164.488

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.