MMsINC Database Search


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MMsINC code: MMs00590301

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OC(=O)COc1ccccc1CC

InChI:

InChI=1/C16H14Cl2O3/c1-2-11-5-3-4-6-14(11)20-10-16(19)21-15-9-12(17)7-8-13(15)18/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2727 kcal/mol

Physical Properties
Molecular Weight: 325.191 g/mol	logS: -5.72003	SlogP: 4.54017	Reactive groups: 0

Topological Properties
Globularity: 0.071733	Sterimol/B1: 2.50684	Sterimol/B2: 4.12181	Sterimol/B3: 5.20159
Sterimol/B4: 7.32499	Sterimol/L: 16.0559

Surface and Volume Properties
Accessible surface: 562.338	Positive charged surface: 265.975	Negative charged surface: 296.363	Volume: 287.125
Hydrophobic surface: 512.2	Hydrophilic surface: 50.138

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.