MMsINC Database Search


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

MMsINC code: MMs02396463

Type: Neutral
Formula: C₁₀H₁₅NO₃

SMILES:

O=C1C(C(=O)C)C(=O)NC1CC(C)C

InChI:

InChI=1/C10H15NO3/c1-5(2)4-7-9(13)8(6(3)12)10(14)11-7/h5,7-8H,4H2,1-3H3,(H,11,14)/t7-,8+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2469 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -1.89791	SlogP: 0.3052	Reactive groups: 0

Topological Properties
Globularity: 0.125011	Sterimol/B1: 2.39325	Sterimol/B2: 3.88896	Sterimol/B3: 4.15331
Sterimol/B4: 4.72883	Sterimol/L: 11.9763

Surface and Volume Properties
Accessible surface: 403.273	Positive charged surface: 248.328	Negative charged surface: 154.945	Volume: 192.125
Hydrophobic surface: 231.454	Hydrophilic surface: 171.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02396466
NCID-ZINC04715386