MMsINC Database Search


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MMsINC code: MMs00612531

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO

SMILES:

Clc1c(cccc1Cl)C1CC(=O)Nc2c1cc1CCCc1c2

InChI:

InChI=1/C18H15Cl2NO/c19-15-6-2-5-12(18(15)20)13-9-17(22)21-16-8-11-4-1-3-10(11)7-14(13)16/h2,5-8,13H,1,3-4,9H2,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3159 kcal/mol

Physical Properties
Molecular Weight: 332.23 g/mol	logS: -6.12482	SlogP: 4.95614	Reactive groups: 0

Topological Properties
Globularity: 0.126932	Sterimol/B1: 2.50137	Sterimol/B2: 3.00185	Sterimol/B3: 6.2881
Sterimol/B4: 7.95151	Sterimol/L: 13.2122

Surface and Volume Properties
Accessible surface: 526.023	Positive charged surface: 266.297	Negative charged surface: 259.726	Volume: 293.375
Hydrophobic surface: 452.841	Hydrophilic surface: 73.182

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.