MMsINC Database Search


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MMsINC code: MMs00057545

Type: Neutral
Formula: C₁₅H₉ClO₂

SMILES:

ClCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C15H9ClO2/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1007 kcal/mol

Physical Properties
Molecular Weight: 256.688 g/mol	logS: -4.62384	SlogP: 3.4672	Reactive groups: 1

Topological Properties
Globularity: 0.011959	Sterimol/B1: 2.20144	Sterimol/B2: 3.60102	Sterimol/B3: 4.12479
Sterimol/B4: 4.6472	Sterimol/L: 13.958

Surface and Volume Properties
Accessible surface: 439.011	Positive charged surface: 203.578	Negative charged surface: 235.433	Volume: 229.125
Hydrophobic surface: 291.828	Hydrophilic surface: 147.183

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.