MMsINC Database Search


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MMsINC code: MMs02104183

Type: Neutral
Formula: C₁₇H₁₃Cl₃O₃

SMILES:

Clc1c(cccc1Cl)C(CC(=O)c1ccc(Cl)cc1)C(OC)=O

InChI:

InChI=1/C17H13Cl3O3/c1-23-17(22)13(12-3-2-4-14(19)16(12)20)9-15(21)10-5-7-11(18)8-6-10/h2-8,13H,9H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7016 kcal/mol

Physical Properties
Molecular Weight: 371.647 g/mol	logS: -5.88668	SlogP: 5.1764	Reactive groups: 0

Topological Properties
Globularity: 0.109026	Sterimol/B1: 2.09904	Sterimol/B2: 3.12248	Sterimol/B3: 5.6695
Sterimol/B4: 8.03552	Sterimol/L: 16.2509

Surface and Volume Properties
Accessible surface: 581.22	Positive charged surface: 253.361	Negative charged surface: 327.859	Volume: 312.625
Hydrophobic surface: 536.862	Hydrophilic surface: 44.358

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.