MMsINC Database Search


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MMsINC code: MMs00627067

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(OCC(=O)Nc2ccc(cc2)C(C)C)ccc1Cl

InChI:

InChI=1/C17H17Cl2NO2/c1-11(2)12-3-5-13(6-4-12)20-17(21)10-22-14-7-8-15(18)16(19)9-14/h3-9,11H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6205 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -6.40463	SlogP: 5.1343	Reactive groups: 0

Topological Properties
Globularity: 0.0249646	Sterimol/B1: 2.50225	Sterimol/B2: 4.20827	Sterimol/B3: 4.21867
Sterimol/B4: 4.47165	Sterimol/L: 19.8779

Surface and Volume Properties
Accessible surface: 595.71	Positive charged surface: 302.639	Negative charged surface: 293.071	Volume: 308.125
Hydrophobic surface: 498.784	Hydrophilic surface: 96.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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.