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CHEMDIV-ZINC04920657

MMsINC code: MMs00967627

Type: Ionized
Formula: C₂₃H₂₂ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCC2(CCCC2)c2ccccc2)cc1

InChI:

InChI=1/C23H23ClN2O3/c24-16-8-9-19-17(12-16)18(21(26-19)22(28)29)13-20(27)25-14-23(10-4-5-11-23)15-6-2-1-3-7-15/h1-3,6-9,12,26H,4-5,10-11,13-14H2,(H,25,27)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3623 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.893 g/mol	logS: -6.16075	SlogP: 3.35547	Reactive groups: 0

Topological Properties
Globularity: 0.0648771	Sterimol/B1: 2.44588	Sterimol/B2: 2.85422	Sterimol/B3: 4.46834
Sterimol/B4: 8.35861	Sterimol/L: 16.8291

Surface and Volume Properties
Accessible surface: 637.553	Positive charged surface: 337.255	Negative charged surface: 295.014	Volume: 380.875
Hydrophobic surface: 534.648	Hydrophilic surface: 102.905

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

MMs00967626
CHEMDIV-ZINC04920657