MMsINC Database Search


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MMsINC code: MMs03517974

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C([O-])CCNC(=O)\C=C/c1ccccc1

InChI:

InChI=1/C12H13NO3/c14-11(13-9-8-12(15)16)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,13,14)(H,15,16)/p-1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0605 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.17504	SlogP: -0.044	Reactive groups: 0

Topological Properties
Globularity: 0.0517255	Sterimol/B1: 2.6778	Sterimol/B2: 2.89754	Sterimol/B3: 3.00412
Sterimol/B4: 5.98359	Sterimol/L: 14.0333

Surface and Volume Properties
Accessible surface: 446.225	Positive charged surface: 246.759	Negative charged surface: 199.465	Volume: 213.375
Hydrophobic surface: 302.958	Hydrophilic surface: 143.267

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:

MMs03517973
PUBCHEM-ZINC06060245