MMsINC Database Search


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MMsINC code: MMs03319002

Type: Neutral
Formula: C₁₇H₂₁ClNO+

SMILES:

Clc1ccc(cc1)C(OC(CC)C)C[n+]1ccccc1

InChI:

InChI=1/C17H21ClNO/c1-3-14(2)20-17(13-19-11-5-4-6-12-19)15-7-9-16(18)10-8-15/h4-12,14,17H,3,13H2,1-2H3/q+1/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3853 kcal/mol

Physical Properties
Molecular Weight: 290.814 g/mol	logS: -3.49738	SlogP: 4.5458	Reactive groups: 0

Topological Properties
Globularity: 0.1539	Sterimol/B1: 2.96462	Sterimol/B2: 3.19836	Sterimol/B3: 3.88832
Sterimol/B4: 6.43772	Sterimol/L: 15.3906

Surface and Volume Properties
Accessible surface: 518.702	Positive charged surface: 327.617	Negative charged surface: 191.085	Volume: 297.5
Hydrophobic surface: 462.792	Hydrophilic surface: 55.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.