MMsINC Database Search


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MMsINC code: MMs00477422

Type: Neutral
Formula: C₁₅H₁₂ClNO₃

SMILES:

ClCCC=1C(OC2=C(C=1C)C(=O)Nc1c2cccc1)=O

InChI:

InChI=1/C15H12ClNO3/c1-8-9(6-7-16)15(19)20-13-10-4-2-3-5-11(10)17-14(18)12(8)13/h2-5H,6-7H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0751 kcal/mol

Physical Properties
Molecular Weight: 289.718 g/mol	logS: -4.66056	SlogP: 2.852	Reactive groups: 1

Topological Properties
Globularity: 0.0315568	Sterimol/B1: 2.37151	Sterimol/B2: 2.79307	Sterimol/B3: 3.26859
Sterimol/B4: 6.49263	Sterimol/L: 15.4838

Surface and Volume Properties
Accessible surface: 471.118	Positive charged surface: 246.09	Negative charged surface: 225.028	Volume: 252.25
Hydrophobic surface: 293.62	Hydrophilic surface: 177.498

Pharmacophoric Properties
Hydrogen bond donors: 1	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.