MMsINC Database Search


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MMsINC code: MMs00114818

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CC(=O)NNC(=O)C

InChI:

InChI=1/C12H16N2O4/c1-8(15)13-14-12(16)7-9-4-5-10(17-2)11(6-9)18-3/h4-6H,7H2,1-3H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8306 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.98509	SlogP: 0.41357	Reactive groups: 0

Topological Properties
Globularity: 0.0736913	Sterimol/B1: 2.21852	Sterimol/B2: 3.63922	Sterimol/B3: 4.82113
Sterimol/B4: 5.84507	Sterimol/L: 16.3325

Surface and Volume Properties
Accessible surface: 501.761	Positive charged surface: 368.483	Negative charged surface: 133.278	Volume: 241.875
Hydrophobic surface: 376.999	Hydrophilic surface: 124.762

Pharmacophoric Properties
Hydrogen bond donors: 2	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.