MMsINC Database Search


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MMsINC code: MMs03148730

Type: Neutral
Formula: C₁₇H₁₅Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(Oc1ccc(cc1C)C)=O)C

InChI:

InChI=1/C17H15Cl3O3/c1-9-4-5-15(10(2)6-9)23-17(21)11(3)22-16-8-13(19)12(18)7-14(16)20/h4-8,11H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9472 kcal/mol

Physical Properties
Molecular Weight: 373.663 g/mol	logS: -6.74023	SlogP: 5.63654	Reactive groups: 0

Topological Properties
Globularity: 0.0740157	Sterimol/B1: 4.28726	Sterimol/B2: 4.29072	Sterimol/B3: 4.68804
Sterimol/B4: 5.25639	Sterimol/L: 18.3705

Surface and Volume Properties
Accessible surface: 601.621	Positive charged surface: 250.472	Negative charged surface: 351.149	Volume: 320.875
Hydrophobic surface: 556.422	Hydrophilic surface: 45.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.