MMsINC Database Search


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MMsINC code: MMs03543322

Type: Neutral
Formula: C₁₈H₂₀ClN₂O₂+

SMILES:

Clc1ccc(OCCC[n+]2c3c([nH]c2C(O)C)cccc3)cc1

InChI:

InChI=1/C18H19ClN2O2/c1-13(22)18-20-16-5-2-3-6-17(16)21(18)11-4-12-23-15-9-7-14(19)8-10-15/h2-3,5-10,13,22H,4,11-12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9746 kcal/mol

Physical Properties
Molecular Weight: 331.823 g/mol	logS: -4.38503	SlogP: 3.9931	Reactive groups: 0

Topological Properties
Globularity: 0.0704521	Sterimol/B1: 2.50376	Sterimol/B2: 2.76923	Sterimol/B3: 4.80501
Sterimol/B4: 9.11247	Sterimol/L: 17.8761

Surface and Volume Properties
Accessible surface: 597.556	Positive charged surface: 337.606	Negative charged surface: 259.95	Volume: 315.375
Hydrophobic surface: 486.959	Hydrophilic surface: 110.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.