MMsINC Database Search


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

MMsINC code: MMs00482054

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)C(NC(=O)C)Cc1ccccc1)C

InChI:

InChI=1/C12H15NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.142 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.00801	SlogP: 0.90677	Reactive groups: 0

Topological Properties
Globularity: 0.0763057	Sterimol/B1: 2.01448	Sterimol/B2: 2.73077	Sterimol/B3: 3.3033
Sterimol/B4: 7.86565	Sterimol/L: 13.0266

Surface and Volume Properties
Accessible surface: 444.388	Positive charged surface: 297.091	Negative charged surface: 147.297	Volume: 220.125
Hydrophobic surface: 377.631	Hydrophilic surface: 66.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.