MMsINC Database Search


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MMsINC code: MMs00187384

Type: Neutral
Formula: C₁₅H₈ClIO₂

SMILES:

Ic1ccc(cc1)C1=Cc2cc(Cl)ccc2OC1=O

InChI:

InChI=1/C15H8ClIO2/c16-11-3-6-14-10(7-11)8-13(15(18)19-14)9-1-4-12(17)5-2-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5698 kcal/mol

Physical Properties
Molecular Weight: 382.584 g/mol	logS: -6.2743	SlogP: 4.4042	Reactive groups: 0

Topological Properties
Globularity: 0.0468079	Sterimol/B1: 2.17579	Sterimol/B2: 2.9669	Sterimol/B3: 4.06251
Sterimol/B4: 5.27761	Sterimol/L: 16.4743

Surface and Volume Properties
Accessible surface: 510.347	Positive charged surface: 176.03	Negative charged surface: 334.317	Volume: 263.375
Hydrophobic surface: 454.702	Hydrophilic surface: 55.645

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.