MMsINC Database Search


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MMsINC code: MMs00605707

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C17H18ClNO2/c1-3-12-7-5-6-8-15(12)19-17(20)13-9-10-16(21-4-2)14(18)11-13/h5-11H,3-4H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9468 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.14244	SlogP: 4.55337	Reactive groups: 0

Topological Properties
Globularity: 0.0201181	Sterimol/B1: 2.22947	Sterimol/B2: 2.49489	Sterimol/B3: 3.44882
Sterimol/B4: 7.35838	Sterimol/L: 17.4494

Surface and Volume Properties
Accessible surface: 555.081	Positive charged surface: 310.019	Negative charged surface: 245.062	Volume: 293.125
Hydrophobic surface: 481.65	Hydrophilic surface: 73.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.