MMsINC Database Search


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MMsINC code: MMs03030747

Type: Ionized
Formula: C₁₅H₁₆NO₃-

SMILES:

O=C1/C(/CCCC1C)=C\Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H17NO3/c1-10-3-2-4-12(14(10)17)9-16-13-7-5-11(6-8-13)15(18)19/h5-10,16H,2-4H2,1H3,(H,18,19)/p-1/b12-9+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1765 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -2.85614	SlogP: 1.735	Reactive groups: 1

Topological Properties
Globularity: 0.0221475	Sterimol/B1: 2.50638	Sterimol/B2: 2.88491	Sterimol/B3: 3.07561
Sterimol/B4: 5.97773	Sterimol/L: 16.3938

Surface and Volume Properties
Accessible surface: 501.23	Positive charged surface: 282.622	Negative charged surface: 218.608	Volume: 251.375
Hydrophobic surface: 350.352	Hydrophilic surface: 150.878

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:

MMs03030744
PUBCHEM-ZINC03639221