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MMsINC code: MMs02433684

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O=C1/C(/CC(C(O)=O)C1C)=C\N(C)c1ccccc1

InChI:

InChI=1/C15H17NO3/c1-10-13(15(18)19)8-11(14(10)17)9-16(2)12-6-4-3-5-7-12/h3-7,9-10,13H,8H2,1-2H3,(H,18,19)/b11-9+/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.217 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -1.79257	SlogP: 2.3164	Reactive groups: 1

Topological Properties
Globularity: 0.0451328	Sterimol/B1: 2.09815	Sterimol/B2: 3.54282	Sterimol/B3: 4.56556
Sterimol/B4: 4.89611	Sterimol/L: 15.169

Surface and Volume Properties
Accessible surface: 472.122	Positive charged surface: 278.328	Negative charged surface: 193.794	Volume: 249.125
Hydrophobic surface: 332.371	Hydrophilic surface: 139.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02433685
NCID-ZINC05052055