MMsINC Database Search


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MMsINC code: MMs02670198

Type: Neutral
Formula: C₁₀H₈INO₂

SMILES:

Ic1cc(cc2[nH]ccc12)C(OC)=O

InChI:

InChI=1/C10H8INO2/c1-14-10(13)6-4-8(11)7-2-3-12-9(7)5-6/h2-5,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1988 kcal/mol

Physical Properties
Molecular Weight: 301.083 g/mol	logS: -3.04803	SlogP: 2.5591	Reactive groups: 0

Topological Properties
Globularity: 0.00777145	Sterimol/B1: 2.3745	Sterimol/B2: 2.37549	Sterimol/B3: 3.72583
Sterimol/B4: 5.998	Sterimol/L: 12.9945

Surface and Volume Properties
Accessible surface: 420.632	Positive charged surface: 208.145	Negative charged surface: 206.221	Volume: 200.75
Hydrophobic surface: 325.27	Hydrophilic surface: 95.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.