MMsINC Database Search


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MMsINC code: MMs00616466

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1cc(ccc1)CC)C

InChI:

InChI=1/C17H17Cl2NO2/c1-3-12-5-4-6-14(9-12)20-17(21)11(2)22-16-8-7-13(18)10-15(16)19/h4-11H,3H2,1-2H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3416 kcal/mol

Physical Properties
Molecular Weight: 338.234 g/mol	logS: -6.21662	SlogP: 4.96177	Reactive groups: 0

Topological Properties
Globularity: 0.0489155	Sterimol/B1: 2.58914	Sterimol/B2: 3.30578	Sterimol/B3: 3.97477
Sterimol/B4: 6.38436	Sterimol/L: 18.572

Surface and Volume Properties
Accessible surface: 596.841	Positive charged surface: 289.28	Negative charged surface: 307.561	Volume: 308.875
Hydrophobic surface: 513.892	Hydrophilic surface: 82.949

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

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Ions/Tautomers related molecules: no related molecules available.