MMsINC Database Search


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MMsINC code: MMs02647987

Type: Ionized
Formula: C₁₈H₂₀ClN₂O₃+

SMILES:

Clc1ccc(N2CC[NH+](CC2)CC(=O)c2cc(O)c(O)cc2)cc1

InChI:

InChI=1/C18H19ClN2O3/c19-14-2-4-15(5-3-14)21-9-7-20(8-10-21)12-18(24)13-1-6-16(22)17(23)11-13/h1-6,11,22-23H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.38 kcal/mol

Physical Properties
Molecular Weight: 347.822 g/mol	logS: -3.44427	SlogP: 1.339	Reactive groups: 0

Topological Properties
Globularity: 0.0555813	Sterimol/B1: 2.65263	Sterimol/B2: 3.09128	Sterimol/B3: 4.25209
Sterimol/B4: 5.43824	Sterimol/L: 20.051

Surface and Volume Properties
Accessible surface: 599.032	Positive charged surface: 359.866	Negative charged surface: 239.166	Volume: 325.75
Hydrophobic surface: 457.237	Hydrophilic surface: 141.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02647986
PUBCHEM-ZINC00265250