MMsINC Database Search


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MMsINC code: MMs02677562

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C17H17Cl2NO/c1-12(7-8-13-5-3-2-4-6-13)20-17(21)15-10-9-14(18)11-16(15)19/h2-6,9-12H,7-8H2,1H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2577 kcal/mol

Physical Properties
Molecular Weight: 322.235 g/mol	logS: -5.35794	SlogP: 4.74447	Reactive groups: 0

Topological Properties
Globularity: 0.0693393	Sterimol/B1: 2.24197	Sterimol/B2: 2.4722	Sterimol/B3: 5.14527
Sterimol/B4: 8.09592	Sterimol/L: 16.4702

Surface and Volume Properties
Accessible surface: 571.854	Positive charged surface: 271.233	Negative charged surface: 300.621	Volume: 301.5
Hydrophobic surface: 529.607	Hydrophilic surface: 42.247

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