MMsINC Database Search


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MMsINC code: MMs00573410

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O1N=C(CC1C(=O)[O-])Cc1cc(OC)ccc1

InChI:

InChI=1/C12H13NO4/c1-16-10-4-2-3-8(6-10)5-9-7-11(12(14)15)17-13-9/h2-4,6,11H,5,7H2,1H3,(H,14,15)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1813 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -2.31624	SlogP: 0.13247	Reactive groups: 0

Topological Properties
Globularity: 0.130645	Sterimol/B1: 3.03837	Sterimol/B2: 3.26506	Sterimol/B3: 4.06237
Sterimol/B4: 5.24159	Sterimol/L: 14.1282

Surface and Volume Properties
Accessible surface: 444.689	Positive charged surface: 268.086	Negative charged surface: 176.603	Volume: 216.875
Hydrophobic surface: 299.063	Hydrophilic surface: 145.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00573409
CHEMBLOCK-ZINC04721642