MMsINC Database Search


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MMsINC code: MMs00745374

Type: Neutral
Formula: C₁₇H₁₇Cl₃O₃

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCCOc1ccc(cc1OC)C

InChI:

InChI=1/C17H17Cl3O3/c1-11-4-5-15(16(8-11)21-2)22-6-3-7-23-17-13(19)9-12(18)10-14(17)20/h4-5,8-10H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0698 kcal/mol

Physical Properties
Molecular Weight: 375.679 g/mol	logS: -6.20892	SlogP: 5.81172	Reactive groups: 0

Topological Properties
Globularity: 0.0414753	Sterimol/B1: 2.45212	Sterimol/B2: 4.74587	Sterimol/B3: 4.75381
Sterimol/B4: 7.43189	Sterimol/L: 19.291

Surface and Volume Properties
Accessible surface: 636.217	Positive charged surface: 325.254	Negative charged surface: 310.963	Volume: 326.75
Hydrophobic surface: 617.027	Hydrophilic surface: 19.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.