MMsINC Database Search


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MMsINC code: MMs00747900

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(CNC(=O)C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C12H16N2O3/c1-8-3-5-10(6-4-8)14-12(17)11(16)13-7-9(2)15/h3-6,9,15H,7H2,1-2H3,(H,13,16)(H,14,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4905 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.35813	SlogP: 0.43052	Reactive groups: 0

Topological Properties
Globularity: 0.0228474	Sterimol/B1: 2.76891	Sterimol/B2: 2.85691	Sterimol/B3: 3.16498
Sterimol/B4: 4.82224	Sterimol/L: 16.9442

Surface and Volume Properties
Accessible surface: 493.616	Positive charged surface: 316.624	Negative charged surface: 176.993	Volume: 230.75
Hydrophobic surface: 328.17	Hydrophilic surface: 165.446

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

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Ions/Tautomers related molecules: no related molecules available.