MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02379754

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O=C1N(c2c(cc(C)c(c2)C)C(C)(C)C1C(O)=O)C

InChI:

InChI=1/C15H19NO3/c1-8-6-10-11(7-9(8)2)16(5)13(17)12(14(18)19)15(10,3)4/h6-7,12H,1-5H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9011 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.39545	SlogP: 2.25824	Reactive groups: 0

Topological Properties
Globularity: 0.231079	Sterimol/B1: 2.40138	Sterimol/B2: 4.04573	Sterimol/B3: 4.58566
Sterimol/B4: 7.3075	Sterimol/L: 11.0834

Surface and Volume Properties
Accessible surface: 464.185	Positive charged surface: 301.83	Negative charged surface: 162.355	Volume: 255.625
Hydrophobic surface: 326.422	Hydrophilic surface: 137.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02379755
NCID-ZINC02045785