MMsINC Database Search


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MMsINC code: MMs01797829

Type: Neutral
Formula: C₁₄H₁₀ClNO

SMILES:

ClCC(=O)n1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C14H10ClNO/c15-9-14(17)16-12-7-3-1-5-10(12)11-6-2-4-8-13(11)16/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.993 kcal/mol

Physical Properties
Molecular Weight: 243.693 g/mol	logS: -4.56806	SlogP: 3.6735	Reactive groups: 1

Topological Properties
Globularity: 0.00943459	Sterimol/B1: 2.37403	Sterimol/B2: 2.37607	Sterimol/B3: 4.53376
Sterimol/B4: 6.98829	Sterimol/L: 11.5393

Surface and Volume Properties
Accessible surface: 431.662	Positive charged surface: 177.777	Negative charged surface: 243.029	Volume: 225.25
Hydrophobic surface: 331.055	Hydrophilic surface: 100.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.