MMsINC Database Search


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MMsINC code: MMs02948798

Type: Neutral
Formula: C₁₅H₁₁ClINO₃

SMILES:

Ic1ccc(cc1)C(=O)Nc1cc(C(OC)=O)c(Cl)cc1

InChI:

InChI=1/C15H11ClINO3/c1-21-15(20)12-8-11(6-7-13(12)16)18-14(19)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.781 kcal/mol

Physical Properties
Molecular Weight: 415.614 g/mol	logS: -5.46241	SlogP: 3.9835	Reactive groups: 0

Topological Properties
Globularity: 0.0237648	Sterimol/B1: 2.40418	Sterimol/B2: 2.4323	Sterimol/B3: 3.18859
Sterimol/B4: 8.30127	Sterimol/L: 16.9595

Surface and Volume Properties
Accessible surface: 557.974	Positive charged surface: 257.452	Negative charged surface: 300.521	Volume: 291.875
Hydrophobic surface: 490.059	Hydrophilic surface: 67.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.