MMsINC Database Search


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MMsINC code: MMs02334964

Type: Neutral
Formula: C₁₄H₁₉Cl₂NO₂

SMILES:

ClCCN(CCCl)c1ccc(cc1)CC(OCC)=O

InChI:

InChI=1/C14H19Cl2NO2/c1-2-19-14(18)11-12-3-5-13(6-4-12)17(9-7-15)10-8-16/h3-6H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1201 kcal/mol

Physical Properties
Molecular Weight: 304.217 g/mol	logS: -3.61326	SlogP: 3.07617	Reactive groups: 1

Topological Properties
Globularity: 0.063752	Sterimol/B1: 2.71378	Sterimol/B2: 4.19135	Sterimol/B3: 5.39679
Sterimol/B4: 5.76465	Sterimol/L: 16.3029

Surface and Volume Properties
Accessible surface: 562.223	Positive charged surface: 320.801	Negative charged surface: 241.422	Volume: 286.125
Hydrophobic surface: 351.447	Hydrophilic surface: 210.776

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

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Ions/Tautomers related molecules: no related molecules available.