MMsINC Database Search


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MMsINC code: MMs01623943

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2cc3c(cc2)C(=O)N(CC=C)C3=O)cc1

InChI:

InChI=1/C18H13ClN2O3/c1-2-9-21-17(23)14-8-3-11(10-15(14)18(21)24)16(22)20-13-6-4-12(19)5-7-13/h2-8,10H,1,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5657 kcal/mol

Physical Properties
Molecular Weight: 340.766 g/mol	logS: -5.13524	SlogP: 3.3743	Reactive groups: 0

Topological Properties
Globularity: 0.0183202	Sterimol/B1: 2.41442	Sterimol/B2: 2.66088	Sterimol/B3: 3.58574
Sterimol/B4: 6.11099	Sterimol/L: 19.4815

Surface and Volume Properties
Accessible surface: 574.646	Positive charged surface: 270.826	Negative charged surface: 303.82	Volume: 300.375
Hydrophobic surface: 404.727	Hydrophilic surface: 169.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.