MMsINC Database Search


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MMsINC code: MMs00047977

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1nc(Cl)cc(c1)COC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H17Cl2NO2/c1-17(2,3)13-6-4-12(5-7-13)16(21)22-10-11-8-14(18)20-15(19)9-11/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8951 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -6.38705	SlogP: 5.3093	Reactive groups: 0

Topological Properties
Globularity: 0.0719177	Sterimol/B1: 3.43161	Sterimol/B2: 3.98431	Sterimol/B3: 4.55226
Sterimol/B4: 5.93084	Sterimol/L: 16.1316

Surface and Volume Properties
Accessible surface: 596.328	Positive charged surface: 276.825	Negative charged surface: 319.503	Volume: 305.875
Hydrophobic surface: 467.416	Hydrophilic surface: 128.912

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.