MMsINC Database Search


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MMsINC code: MMs02361963

Type: Ionized
Formula: C₁₂H₁₂IN₂O₅-

SMILES:

ICC(=O)NC(C(=O)Nc1cccc(C(=O)[O-])c1O)C

InChI:

InChI=1/C12H13IN2O5/c1-6(14-9(16)5-13)11(18)15-8-4-2-3-7(10(8)17)12(19)20/h2-4,6,17H,5H2,1H3,(H,14,16)(H,15,18)(H,19,20)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6733 kcal/mol

Physical Properties
Molecular Weight: 391.141 g/mol	logS: -3.76292	SlogP: -0.3661	Reactive groups: 1

Topological Properties
Globularity: 0.0463806	Sterimol/B1: 2.42138	Sterimol/B2: 2.51315	Sterimol/B3: 6.00433
Sterimol/B4: 6.20761	Sterimol/L: 16.2977

Surface and Volume Properties
Accessible surface: 528.242	Positive charged surface: 230.071	Negative charged surface: 298.171	Volume: 264.75
Hydrophobic surface: 328.082	Hydrophilic surface: 200.16

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02361962
NCID-ZINC01750477