MMsINC Database Search


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

MMsINC code: MMs02255369

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)(C(C)C)C

InChI:

InChI=1/C13H17NO3/c1-9(2)13(3,12(16)17)14-11(15)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,15)(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3835 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.58481	SlogP: 1.9157	Reactive groups: 0

Topological Properties
Globularity: 0.111938	Sterimol/B1: 2.27091	Sterimol/B2: 3.09753	Sterimol/B3: 4.28919
Sterimol/B4: 6.16485	Sterimol/L: 13.4739

Surface and Volume Properties
Accessible surface: 449.805	Positive charged surface: 255.405	Negative charged surface: 194.399	Volume: 231.5
Hydrophobic surface: 304.28	Hydrophilic surface: 145.525

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

MMs02255370
NCID-ZINC01602529