MMsINC Database Search


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MMsINC code: MMs00281821

Type: Neutral
Formula: C₁₈H₁₁ClN₂O₅

SMILES:

Clc1ccc(cc1)C(Oc1ccc(cc1)C=C1C(=O)NC(=O)NC1=O)=O

InChI:

InChI=1/C18H11ClN2O5/c19-12-5-3-11(4-6-12)17(24)26-13-7-1-10(2-8-13)9-14-15(22)20-18(25)21-16(14)23/h1-9H,(H2,20,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.568 kcal/mol

Physical Properties
Molecular Weight: 370.748 g/mol	logS: -5.65945	SlogP: 2.3086	Reactive groups: 0

Topological Properties
Globularity: 0.0209807	Sterimol/B1: 2.26682	Sterimol/B2: 2.3531	Sterimol/B3: 3.85771
Sterimol/B4: 5.6319	Sterimol/L: 19.7374

Surface and Volume Properties
Accessible surface: 586.335	Positive charged surface: 280.27	Negative charged surface: 306.065	Volume: 309.5
Hydrophobic surface: 371.228	Hydrophilic surface: 215.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.