MMsINC Database Search


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MMsINC code: MMs01043712

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)Nc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-11(2)12-3-6-14(7-4-12)22-18(24)10-16-15-9-13(21)5-8-17(15)23-19(16)20(25)26/h3-9,11,23H,10H2,1-2H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6026 kcal/mol

Physical Properties
Molecular Weight: 369.828 g/mol	logS: -6.32766	SlogP: 3.48937	Reactive groups: 0

Topological Properties
Globularity: 0.0790654	Sterimol/B1: 2.27111	Sterimol/B2: 5.28031	Sterimol/B3: 5.49769
Sterimol/B4: 6.12856	Sterimol/L: 17.7548

Surface and Volume Properties
Accessible surface: 619.532	Positive charged surface: 316.467	Negative charged surface: 298.326	Volume: 341.75
Hydrophobic surface: 460.892	Hydrophilic surface: 158.64

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

search links for this molecule:

Parent related molecule:

MMs01043711
CHEMDIV-ZINC06820542