MMsINC Database Search


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MMsINC code: MMs02931656

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(CCNC(=O)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H16N2O3/c1-9(15)13-7-8-17-12-5-3-11(4-6-12)14-10(2)16/h3-6H,7-8H2,1-2H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3419 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.82464	SlogP: 1.1599	Reactive groups: 0

Topological Properties
Globularity: 0.0351119	Sterimol/B1: 2.40606	Sterimol/B2: 2.54226	Sterimol/B3: 3.98056
Sterimol/B4: 5.09909	Sterimol/L: 17.0321

Surface and Volume Properties
Accessible surface: 493.532	Positive charged surface: 322.245	Negative charged surface: 171.287	Volume: 230.875
Hydrophobic surface: 381.854	Hydrophilic surface: 111.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.