MMsINC Database Search


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

MMsINC code: MMs02318412

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)C(N)(CC(C)C)c1ccccc1

InChI:

InChI=1/C12H17NO2/c1-9(2)8-12(13,11(14)15)10-6-4-3-5-7-10/h3-7,9H,8,13H2,1-2H3,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1752 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.60506	SlogP: 2.2828	Reactive groups: 0

Topological Properties
Globularity: 0.180134	Sterimol/B1: 2.79301	Sterimol/B2: 4.0492	Sterimol/B3: 4.0878
Sterimol/B4: 4.53288	Sterimol/L: 12.3133

Surface and Volume Properties
Accessible surface: 415.127	Positive charged surface: 258.029	Negative charged surface: 157.098	Volume: 213.5
Hydrophobic surface: 273.788	Hydrophilic surface: 141.339

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

MMs02318413
NCID-ZINC01685201