MMsINC Database Search


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MMsINC code: MMs00626489

Type: Neutral
Formula: C₁₆H₁₅ClO₄

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1)C(O)=O

InChI:

InChI=1/C16H15ClO4/c1-2-20-14-9-12(16(18)19)8-13(17)15(14)21-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5139 kcal/mol

Physical Properties
Molecular Weight: 306.745 g/mol	logS: -4.28444	SlogP: 4.2823	Reactive groups: 0

Topological Properties
Globularity: 0.020651	Sterimol/B1: 2.338	Sterimol/B2: 2.465	Sterimol/B3: 2.92033
Sterimol/B4: 9.50022	Sterimol/L: 15.8218

Surface and Volume Properties
Accessible surface: 540.588	Positive charged surface: 297.198	Negative charged surface: 243.39	Volume: 281.75
Hydrophobic surface: 409.154	Hydrophilic surface: 131.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00626490
CHEMBRIDGE-ZINC00470084