MMsINC Database Search


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MMsINC code: MMs01460747

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1OCC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H19Cl2NO2/c1-13(7-8-14-5-3-2-4-6-14)21-18(22)12-23-17-11-15(19)9-10-16(17)20/h2-6,9-11,13H,7-8,12H2,1H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9122 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -5.43476	SlogP: 4.50967	Reactive groups: 0

Topological Properties
Globularity: 0.0500032	Sterimol/B1: 2.17127	Sterimol/B2: 2.50189	Sterimol/B3: 5.24051
Sterimol/B4: 8.48876	Sterimol/L: 18.0384

Surface and Volume Properties
Accessible surface: 636.769	Positive charged surface: 313.85	Negative charged surface: 322.919	Volume: 328.25
Hydrophobic surface: 572.623	Hydrophilic surface: 64.146

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.