MMsINC Database Search


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MMsINC code: MMs02538070

Type: Neutral
Formula: C₁₅H₁₇NO₃

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)/b11-9+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6158 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -2.59569	SlogP: 3.0697	Reactive groups: 1

Topological Properties
Globularity: 0.0301472	Sterimol/B1: 2.50632	Sterimol/B2: 3.41128	Sterimol/B3: 3.86627
Sterimol/B4: 6.38064	Sterimol/L: 14.5489

Surface and Volume Properties
Accessible surface: 486.328	Positive charged surface: 300.703	Negative charged surface: 185.625	Volume: 250.125
Hydrophobic surface: 354.214	Hydrophilic surface: 132.114

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02538072
NIH-ZINC06499057