MMsINC Database Search


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MMsINC code: MMs02694711

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1cc(ccc1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5976 kcal/mol

Physical Properties
Molecular Weight: 325.191 g/mol	logS: -5.67873	SlogP: 4.59464	Reactive groups: 0

Topological Properties
Globularity: 0.0631082	Sterimol/B1: 2.3798	Sterimol/B2: 3.63585	Sterimol/B3: 5.09639
Sterimol/B4: 7.03979	Sterimol/L: 17.5599

Surface and Volume Properties
Accessible surface: 560.386	Positive charged surface: 256.925	Negative charged surface: 303.462	Volume: 288.375
Hydrophobic surface: 527.185	Hydrophilic surface: 33.201

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.