MMsINC Database Search


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MMsINC code: MMs02307849

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(=O)c1ccccc1NC(=O)CNCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4629 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.85229	SlogP: 1.3229	Reactive groups: 0

Topological Properties
Globularity: 0.0171556	Sterimol/B1: 2.81676	Sterimol/B2: 2.94185	Sterimol/B3: 4.81035
Sterimol/B4: 4.94534	Sterimol/L: 15.6586

Surface and Volume Properties
Accessible surface: 475.119	Positive charged surface: 322.394	Negative charged surface: 152.725	Volume: 228.5
Hydrophobic surface: 316.24	Hydrophilic surface: 158.879

Pharmacophoric Properties
Hydrogen bond donors: 4	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.