MMsINC Database Search


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MMsINC code: MMs02993637

Type: Neutral
Formula: C₁₆H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N(CCO)C1CCCCC1

InChI:

InChI=1/C16H21Cl2NO3/c17-12-6-7-15(14(18)10-12)22-11-16(21)19(8-9-20)13-4-2-1-3-5-13/h6-7,10,13,20H,1-5,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.508 kcal/mol

Physical Properties
Molecular Weight: 346.254 g/mol	logS: -4.23902	SlogP: 3.5258	Reactive groups: 0

Topological Properties
Globularity: 0.0765834	Sterimol/B1: 3.46891	Sterimol/B2: 4.03069	Sterimol/B3: 4.78711
Sterimol/B4: 6.01141	Sterimol/L: 17.1129

Surface and Volume Properties
Accessible surface: 573.664	Positive charged surface: 338.122	Negative charged surface: 235.542	Volume: 313.375
Hydrophobic surface: 515.219	Hydrophilic surface: 58.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.