MMsINC Database Search


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MMsINC code: MMs00292429

Type: Neutral
Formula: C₁₄H₇IO₂

SMILES:

Ic1c2c(ccc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C14H7IO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6754 kcal/mol

Physical Properties
Molecular Weight: 334.112 g/mol	logS: -4.87652	SlogP: 3.0666	Reactive groups: 0

Topological Properties
Globularity: 3.81537e-06	Sterimol/B1: 2.3577	Sterimol/B2: 2.3583	Sterimol/B3: 3.78441
Sterimol/B4: 6.4146	Sterimol/L: 12.257

Surface and Volume Properties
Accessible surface: 430.427	Positive charged surface: 179.739	Negative charged surface: 250.689	Volume: 227.25
Hydrophobic surface: 373.574	Hydrophilic surface: 56.853

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.