MMsINC Database Search


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MMsINC code: MMs02993639

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C15H19Cl2NO2/c1-10-5-11(2)8-18(7-10)15(19)9-20-14-4-3-12(16)6-13(14)17/h3-4,6,10-11H,5,7-9H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0888 kcal/mol

Physical Properties
Molecular Weight: 316.228 g/mol	logS: -4.12811	SlogP: 3.8767	Reactive groups: 0

Topological Properties
Globularity: 0.0626801	Sterimol/B1: 2.03284	Sterimol/B2: 3.51527	Sterimol/B3: 3.63311
Sterimol/B4: 7.73298	Sterimol/L: 15.5171

Surface and Volume Properties
Accessible surface: 546.106	Positive charged surface: 295.662	Negative charged surface: 250.444	Volume: 287.75
Hydrophobic surface: 474.166	Hydrophilic surface: 71.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.