MMsINC Database Search


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MMsINC code: MMs02433678

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.102 kcal/mol

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

Topological Properties
Globularity: 0.0636978	Sterimol/B1: 2.91424	Sterimol/B2: 3.26727	Sterimol/B3: 3.95317
Sterimol/B4: 5.15783	Sterimol/L: 14.6182

Surface and Volume Properties
Accessible surface: 472.691	Positive charged surface: 283.795	Negative charged surface: 188.896	Volume: 250.5
Hydrophobic surface: 342.331	Hydrophilic surface: 130.36

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

MMs02433679
NCID-ZINC05052051