MMsINC Database Search


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

MMsINC code: MMs00501987

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)CC(N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C12H17NO2/c1-8(2)9-3-5-10(6-4-9)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6133 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.43192	SlogP: 2.38	Reactive groups: 0

Topological Properties
Globularity: 0.103178	Sterimol/B1: 2.54475	Sterimol/B2: 2.75089	Sterimol/B3: 4.09967
Sterimol/B4: 4.36053	Sterimol/L: 14.2457

Surface and Volume Properties
Accessible surface: 437.489	Positive charged surface: 280.801	Negative charged surface: 156.689	Volume: 214.5
Hydrophobic surface: 261.929	Hydrophilic surface: 175.56

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: no related molecules available.