MMsINC Database Search


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MMsINC code: MMs01114934

Type: Ionized
Formula: C₁₄H₁₄NO₃-

SMILES:

O=C(N\C(=C/C=C/C)\C(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C14H15NO3/c1-3-4-8-12(14(17)18)15-13(16)11-7-5-6-10(2)9-11/h3-9H,1-2H3,(H,15,16)(H,17,18)/p-1/b4-3+,12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7542 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -3.97267	SlogP: 0.93472	Reactive groups: 0

Topological Properties
Globularity: 0.0535656	Sterimol/B1: 2.15197	Sterimol/B2: 2.93627	Sterimol/B3: 3.97076
Sterimol/B4: 7.78494	Sterimol/L: 14.7403

Surface and Volume Properties
Accessible surface: 501.093	Positive charged surface: 250.542	Negative charged surface: 250.551	Volume: 241
Hydrophobic surface: 371.801	Hydrophilic surface: 129.292

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:

MMs01114933
CHEMSTAR-ZINC04525246