MMsINC Database Search


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MMsINC code: MMs01989505

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCNCC1

InChI:

InChI=1/C12H14N2O3/c15-11(14-7-5-13-6-8-14)9-1-3-10(4-2-9)12(16)17/h1-4,13H,5-8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2095 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.3102	SlogP: 0.4302	Reactive groups: 0

Topological Properties
Globularity: 0.083466	Sterimol/B1: 2.42934	Sterimol/B2: 3.07968	Sterimol/B3: 3.41687
Sterimol/B4: 5.61386	Sterimol/L: 13.8952

Surface and Volume Properties
Accessible surface: 434.871	Positive charged surface: 297.805	Negative charged surface: 137.067	Volume: 218.625
Hydrophobic surface: 279.035	Hydrophilic surface: 155.836

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.