MMsINC Database Search


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MMsINC code: MMs02229090

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C(NC(CC=C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C12H13NO3/c1-2-6-10(12(15)16)13-11(14)9-7-4-3-5-8-9/h2-5,7-8,10H,1,6H2,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0107 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.4789	SlogP: 0.111	Reactive groups: 0

Topological Properties
Globularity: 0.100878	Sterimol/B1: 2.55534	Sterimol/B2: 2.67615	Sterimol/B3: 3.94324
Sterimol/B4: 6.90352	Sterimol/L: 13.2693

Surface and Volume Properties
Accessible surface: 444.567	Positive charged surface: 218.024	Negative charged surface: 226.543	Volume: 212.375
Hydrophobic surface: 285.552	Hydrophilic surface: 159.015

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

MMs02229089
NCID-ZINC01568156