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MMsINC code: MMs03030744

Type: Neutral
Formula: C₁₅H₁₇NO₃

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)/b12-9+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4753 kcal/mol

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

Topological Properties
Globularity: 0.0199836	Sterimol/B1: 2.46265	Sterimol/B2: 2.52121	Sterimol/B3: 3.49042
Sterimol/B4: 6.00388	Sterimol/L: 16.0809

Surface and Volume Properties
Accessible surface: 496.577	Positive charged surface: 301.443	Negative charged surface: 195.135	Volume: 251.875
Hydrophobic surface: 342.502	Hydrophilic surface: 154.075

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

MMs03030746
PUBCHEM-ZINC03639221