MMsINC Database Search


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MMsINC code: MMs00750797

Type: Neutral
Formula: C₁₈H₁₇ClINO₃

SMILES:

Ic1cc(C(=O)Nc2ccc(cc2)C(OCCCC)=O)c(Cl)cc1

InChI:

InChI=1/C18H17ClINO3/c1-2-3-10-24-18(23)12-4-7-14(8-5-12)21-17(22)15-11-13(20)6-9-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0811 kcal/mol

Physical Properties
Molecular Weight: 457.695 g/mol	logS: -6.50661	SlogP: 5.1538	Reactive groups: 0

Topological Properties
Globularity: 0.0131605	Sterimol/B1: 3.43626	Sterimol/B2: 3.45847	Sterimol/B3: 3.57983
Sterimol/B4: 6.4947	Sterimol/L: 21.1179

Surface and Volume Properties
Accessible surface: 653.378	Positive charged surface: 320.707	Negative charged surface: 332.671	Volume: 343.5
Hydrophobic surface: 562.636	Hydrophilic surface: 90.742

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.