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CHEMBLOCK-ZINC04626060

MMsINC code: MMs00565977

Type: Ionized
Formula: C₁₇H₁₇ClN₃O₃+

SMILES:

Clc1ccc(cc1)C\1N(CCc2[nH+]c[nH]c2)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C17H16ClN3O3/c1-10(22)14-15(11-2-4-12(18)5-3-11)21(17(24)16(14)23)7-6-13-8-19-9-20-13/h2-5,8-9,15,22H,6-7H2,1H3,(H,19,20)/p+1/b14-10-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8676 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 346.794 g/mol	logS: -3.39847	SlogP: 2.10477	Reactive groups: 1

Topological Properties
Globularity: 0.144231	Sterimol/B1: 2.30973	Sterimol/B2: 4.78277	Sterimol/B3: 5.90116
Sterimol/B4: 7.63762	Sterimol/L: 14.3022

Surface and Volume Properties
Accessible surface: 568.713	Positive charged surface: 348.187	Negative charged surface: 220.527	Volume: 314.375
Hydrophobic surface: 352.013	Hydrophilic surface: 216.7

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00565969
CHEMBLOCK-ZINC04626060