MMsINC Database Search


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MMsINC code: MMs00584359

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1ccc(OCc2ccc(cc2)C(OC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7912 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.31918	SlogP: 3.972	Reactive groups: 0

Topological Properties
Globularity: 0.0513081	Sterimol/B1: 2.8823	Sterimol/B2: 3.19661	Sterimol/B3: 3.67239
Sterimol/B4: 3.97251	Sterimol/L: 18.3712

Surface and Volume Properties
Accessible surface: 519.843	Positive charged surface: 284.111	Negative charged surface: 235.732	Volume: 259.125
Hydrophobic surface: 470.808	Hydrophilic surface: 49.035

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.