MMsINC Database Search


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MMsINC code: MMs00850833

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(CC)c1cc2c(NC(=O)N(CC=C)C2=O)cc1OCC

InChI:

InChI=1/C15H18N2O4/c1-4-7-17-14(18)10-8-12(20-5-2)13(21-6-3)9-11(10)16-15(17)19/h4,8-9H,1,5-7H2,2-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9632 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.08332	SlogP: 2.6577	Reactive groups: 0

Topological Properties
Globularity: 0.0392232	Sterimol/B1: 2.5149	Sterimol/B2: 2.71381	Sterimol/B3: 3.45628
Sterimol/B4: 9.03929	Sterimol/L: 14.9528

Surface and Volume Properties
Accessible surface: 547.877	Positive charged surface: 371.276	Negative charged surface: 176.601	Volume: 274.5
Hydrophobic surface: 341.197	Hydrophilic surface: 206.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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.