MMsINC Database Search


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MMsINC code: MMs00482053

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1748 kcal/mol

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

Topological Properties
Globularity: 0.0761259	Sterimol/B1: 2.16928	Sterimol/B2: 2.73193	Sterimol/B3: 3.30007
Sterimol/B4: 7.8651	Sterimol/L: 13.0266

Surface and Volume Properties
Accessible surface: 441.363	Positive charged surface: 292.973	Negative charged surface: 148.391	Volume: 220.5
Hydrophobic surface: 374.954	Hydrophilic surface: 66.409

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

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Ions/Tautomers related molecules: no related molecules available.