MMsINC Database Search


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MMsINC code: MMs00547609

Type: Neutral
Formula: C₁₅H₁₃ClO₂

SMILES:

Clc1ccccc1COc1ccc(cc1)C(=O)C

InChI:

InChI=1/C15H13ClO2/c1-11(17)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1188 kcal/mol

Physical Properties
Molecular Weight: 260.72 g/mol	logS: -4.24972	SlogP: 4.388	Reactive groups: 0

Topological Properties
Globularity: 0.00659742	Sterimol/B1: 2.37553	Sterimol/B2: 2.3758	Sterimol/B3: 4.06804
Sterimol/B4: 5.17366	Sterimol/L: 16.2962

Surface and Volume Properties
Accessible surface: 487.335	Positive charged surface: 234.281	Negative charged surface: 253.054	Volume: 248.25
Hydrophobic surface: 442.88	Hydrophilic surface: 44.455

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.