MMsINC Database Search


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MMsINC code: MMs02854177

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C(C(=O)NCC)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.059 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.49078	SlogP: 1.7597	Reactive groups: 0

Topological Properties
Globularity: 0.0516727	Sterimol/B1: 3.23539	Sterimol/B2: 3.35509	Sterimol/B3: 3.83427
Sterimol/B4: 4.58227	Sterimol/L: 16.7198

Surface and Volume Properties
Accessible surface: 496.18	Positive charged surface: 318.698	Negative charged surface: 177.482	Volume: 230.875
Hydrophobic surface: 355.5	Hydrophilic surface: 140.68

Pharmacophoric Properties
Hydrogen bond donors: 2	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.