MMsINC Database Search


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MMsINC code: MMs00591929

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCC(Oc1ccccc1C)=O

InChI:

InChI=1/C15H12Cl2O3/c1-10-4-2-3-5-13(10)20-15(18)9-19-14-8-11(16)6-7-12(14)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2281 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -5.20481	SlogP: 4.28622	Reactive groups: 0

Topological Properties
Globularity: 0.0787839	Sterimol/B1: 2.31698	Sterimol/B2: 4.67274	Sterimol/B3: 5.20934
Sterimol/B4: 6.08991	Sterimol/L: 16.2537

Surface and Volume Properties
Accessible surface: 534.45	Positive charged surface: 232.725	Negative charged surface: 301.725	Volume: 269.75
Hydrophobic surface: 501.435	Hydrophilic surface: 33.015

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.