MMsINC Database Search


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MMsINC code: MMs02933934

Type: Ionized
Formula: C₂₀H₁₃INO₃-

SMILES:

Ic1ccccc1NC(=O)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H14INO3/c21-17-11-5-6-12-18(17)22-19(23)15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(24)25/h1-12H,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0515 kcal/mol

Physical Properties
Molecular Weight: 442.232 g/mol	logS: -7.00262	SlogP: 3.574	Reactive groups: 0

Topological Properties
Globularity: 0.240341	Sterimol/B1: 3.56087	Sterimol/B2: 4.00898	Sterimol/B3: 5.16674
Sterimol/B4: 8.18512	Sterimol/L: 14.1875

Surface and Volume Properties
Accessible surface: 567.812	Positive charged surface: 247.814	Negative charged surface: 319.747	Volume: 333.625
Hydrophobic surface: 498.74	Hydrophilic surface: 69.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02933933
PUBCHEM-ZINC02835532