MMsINC Database Search


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

MMsINC code: MMs02672532

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)c1ccccc1C(=O)NC(C(C)C)C

InChI:

InChI=1/C13H17NO3/c1-8(2)9(3)14-12(15)10-6-4-5-7-11(10)13(16)17/h4-9H,1-3H3,(H,14,15)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6848 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.55837	SlogP: 2.1591	Reactive groups: 0

Topological Properties
Globularity: 0.0723056	Sterimol/B1: 2.80313	Sterimol/B2: 3.91833	Sterimol/B3: 4.65481
Sterimol/B4: 5.17117	Sterimol/L: 13.3964

Surface and Volume Properties
Accessible surface: 461.934	Positive charged surface: 285.815	Negative charged surface: 176.119	Volume: 232.625
Hydrophobic surface: 298.201	Hydrophilic surface: 163.733

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02672533
PUBCHEM-ZINC00393319