MMsINC Database Search


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MMsINC code: MMs02538072

Type: Ionized
Formula: C₁₅H₁₆NO₃-

SMILES:

O=C1/C(/CCCC1C)=C/Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H17NO3/c1-10-5-4-6-11(14(10)17)9-16-13-8-3-2-7-12(13)15(18)19/h2-3,7-10,16H,4-6H2,1H3,(H,18,19)/p-1/b11-9+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0844 kcal/mol

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

Topological Properties
Globularity: 0.0257725	Sterimol/B1: 2.93521	Sterimol/B2: 2.97594	Sterimol/B3: 2.97794
Sterimol/B4: 6.44464	Sterimol/L: 14.9166

Surface and Volume Properties
Accessible surface: 488.225	Positive charged surface: 281.387	Negative charged surface: 206.838	Volume: 251.5
Hydrophobic surface: 361.933	Hydrophilic surface: 126.292

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:

MMs02538070
NIH-ZINC06499057