MMsINC Database Search


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MMsINC code: MMs02252086

Type: Neutral
Formula: C₁₇H₁₅Cl₃O₂

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(cc1Cl)C(C)(C)C)=O

InChI:

InChI=1/C17H15Cl3O2/c1-17(2,3)10-4-7-15(14(20)8-10)22-16(21)12-6-5-11(18)9-13(12)19/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7385 kcal/mol

Physical Properties
Molecular Weight: 357.664 g/mol	logS: -7.72139	SlogP: 6.1635	Reactive groups: 0

Topological Properties
Globularity: 0.069588	Sterimol/B1: 2.41579	Sterimol/B2: 3.7683	Sterimol/B3: 4.5465
Sterimol/B4: 5.7455	Sterimol/L: 17.6273

Surface and Volume Properties
Accessible surface: 571.417	Positive charged surface: 238.311	Negative charged surface: 333.106	Volume: 308.375
Hydrophobic surface: 499.775	Hydrophilic surface: 71.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.