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MMsINC code: MMs03304388

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)C(C(O)=O)c1ccc(N)cc1

InChI:

InChI=1/C15H15NO3/c1-19-13-8-4-11(5-9-13)14(15(17)18)10-2-6-12(16)7-3-10/h2-9,14H,16H2,1H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5813 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.82947	SlogP: 2.4939	Reactive groups: 0

Topological Properties
Globularity: 0.175921	Sterimol/B1: 2.5902	Sterimol/B2: 3.54941	Sterimol/B3: 4.2124
Sterimol/B4: 6.46973	Sterimol/L: 13.9419

Surface and Volume Properties
Accessible surface: 488.5	Positive charged surface: 316.307	Negative charged surface: 172.193	Volume: 248.625
Hydrophobic surface: 331.099	Hydrophilic surface: 157.401

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

MMs03304389
PUBCHEM-ZINC05550165