MMsINC Database Search


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MMsINC code: MMs00689429

Type: Neutral
Formula: C₁₈H₁₆INO₂

SMILES:

Ic1ccccc1N1C(=O)C(CC1=O)Cc1ccc(cc1)C

InChI:

InChI=1/C18H16INO2/c1-12-6-8-13(9-7-12)10-14-11-17(21)20(18(14)22)16-5-3-2-4-15(16)19/h2-9,14H,10-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1872 kcal/mol

Physical Properties
Molecular Weight: 405.235 g/mol	logS: -4.95034	SlogP: 3.72179	Reactive groups: 0

Topological Properties
Globularity: 0.0975448	Sterimol/B1: 2.4692	Sterimol/B2: 3.35661	Sterimol/B3: 5.55898
Sterimol/B4: 7.21454	Sterimol/L: 14.6387

Surface and Volume Properties
Accessible surface: 546.996	Positive charged surface: 268.591	Negative charged surface: 278.405	Volume: 312.125
Hydrophobic surface: 493.854	Hydrophilic surface: 53.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.