MMsINC Database Search


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MMsINC code: MMs00651611

Type: Neutral
Formula: C₁₄H₁₆INO₂

SMILES:

Ic1cc(ccc1OC)C(=O)N(CC=C)CC=C

InChI:

InChI=1/C14H16INO2/c1-4-8-16(9-5-2)14(17)11-6-7-13(18-3)12(15)10-11/h4-7,10H,1-2,8-9H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6873 kcal/mol

Physical Properties
Molecular Weight: 357.191 g/mol	logS: -3.45938	SlogP: 3.114	Reactive groups: 0

Topological Properties
Globularity: 0.0663341	Sterimol/B1: 2.67112	Sterimol/B2: 3.97286	Sterimol/B3: 5.02095
Sterimol/B4: 6.68548	Sterimol/L: 14.5915

Surface and Volume Properties
Accessible surface: 525.189	Positive charged surface: 279.753	Negative charged surface: 245.436	Volume: 273.5
Hydrophobic surface: 389.532	Hydrophilic surface: 135.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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.