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MMsINC code: MMs01832377

Type: Ionized
Formula: C₂₀H₁₆ClN₂O₃-

SMILES:

Clc1ccc(N2NC(=C)\C(=C/c3ccc(cc3)CC)\C2=O)cc1C(=O)[O-]

InChI:

InChI=1/C20H17ClN2O3/c1-3-13-4-6-14(7-5-13)10-16-12(2)22-23(19(16)24)15-8-9-18(21)17(11-15)20(25)26/h4-11,22H,2-3H2,1H3,(H,25,26)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0678 kcal/mol

Physical Properties
Molecular Weight: 367.812 g/mol	logS: -6.12548	SlogP: 2.71437	Reactive groups: 1

Topological Properties
Globularity: 0.028963	Sterimol/B1: 3.59039	Sterimol/B2: 3.70088	Sterimol/B3: 3.91554
Sterimol/B4: 4.98514	Sterimol/L: 20.3312

Surface and Volume Properties
Accessible surface: 617.387	Positive charged surface: 302.123	Negative charged surface: 315.264	Volume: 340.125
Hydrophobic surface: 429.028	Hydrophilic surface: 188.359

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01832376
IBS-ZINC02324029