MMsINC Database Search


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MMsINC code: MMs01773230

Type: Neutral
Formula: C₂₃H₂₀INO₃

SMILES:

Ic1cc(C)c(-n2c3c(cc(O)c4c3cccc4)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C23H20INO3/c1-4-28-23(27)21-14(3)25(19-10-9-15(24)11-13(19)2)22-17-8-6-5-7-16(17)20(26)12-18(21)22/h5-12,26H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.031 kcal/mol

Physical Properties
Molecular Weight: 485.321 g/mol	logS: -7.0829	SlogP: 5.88744	Reactive groups: 0

Topological Properties
Globularity: 0.129404	Sterimol/B1: 3.06599	Sterimol/B2: 5.49258	Sterimol/B3: 6.01323
Sterimol/B4: 7.03716	Sterimol/L: 16.7105

Surface and Volume Properties
Accessible surface: 665.919	Positive charged surface: 339.432	Negative charged surface: 312.436	Volume: 384.375
Hydrophobic surface: 564.237	Hydrophilic surface: 101.682

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.