MMsINC Database Search


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MMsINC code: MMs00482903

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(=O)CCNC(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C12H16N2O3/c13-10(8-9-4-2-1-3-5-9)12(17)14-7-6-11(15)16/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3825 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.1616	SlogP: 0.14727	Reactive groups: 0

Topological Properties
Globularity: 0.0354233	Sterimol/B1: 2.92871	Sterimol/B2: 3.14768	Sterimol/B3: 3.37052
Sterimol/B4: 5.08061	Sterimol/L: 16.3313

Surface and Volume Properties
Accessible surface: 482.372	Positive charged surface: 303.986	Negative charged surface: 178.386	Volume: 230.125
Hydrophobic surface: 295.466	Hydrophilic surface: 186.906

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.