MMsINC Database Search


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MMsINC code: MMs01736163

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1ccc(cc1)COc1cc(ccc1OC)C=O

InChI:

InChI=1/C15H13ClO3/c1-18-14-7-4-12(9-17)8-15(14)19-10-11-2-5-13(16)6-3-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1045 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -3.99394	SlogP: 4.0065	Reactive groups: 1

Topological Properties
Globularity: 0.0740389	Sterimol/B1: 2.45111	Sterimol/B2: 3.61558	Sterimol/B3: 3.62124
Sterimol/B4: 8.61999	Sterimol/L: 15.2688

Surface and Volume Properties
Accessible surface: 516.939	Positive charged surface: 292.218	Negative charged surface: 224.721	Volume: 257.25
Hydrophobic surface: 438.18	Hydrophilic surface: 78.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.