MMsINC Database Search


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MMsINC code: MMs00455545

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

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

InChI:

InChI=1/C12H13NO3/c1-9(12(15)16)13-11(14)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,13,14)(H,15,16)/p-1/b8-7+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2375 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.62033	SlogP: -0.0456	Reactive groups: 0

Topological Properties
Globularity: 0.0405637	Sterimol/B1: 2.10782	Sterimol/B2: 3.30298	Sterimol/B3: 4.06558
Sterimol/B4: 4.28718	Sterimol/L: 15.2951

Surface and Volume Properties
Accessible surface: 451.615	Positive charged surface: 233.495	Negative charged surface: 218.121	Volume: 213.75
Hydrophobic surface: 305.253	Hydrophilic surface: 146.362

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:

MMs00455544
AURORAFEINCHEMIE-ZINC03070338