MMsINC Database Search


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MMsINC code: MMs00750101

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

OC(=O)C(NC(=O)/C(/NC(=O)C)=C\c1ccccc1)C(C)C

InChI:

InChI=1/C16H20N2O4/c1-10(2)14(16(21)22)18-15(20)13(17-11(3)19)9-12-7-5-4-6-8-12/h4-10,14H,1-3H3,(H,17,19)(H,18,20)(H,21,22)/b13-9-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.063 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.0089	SlogP: 1.389	Reactive groups: 0

Topological Properties
Globularity: 0.0477676	Sterimol/B1: 2.89586	Sterimol/B2: 3.95122	Sterimol/B3: 4.04923
Sterimol/B4: 5.69922	Sterimol/L: 15.7227

Surface and Volume Properties
Accessible surface: 537.478	Positive charged surface: 310.337	Negative charged surface: 227.141	Volume: 293.25
Hydrophobic surface: 364.327	Hydrophilic surface: 173.151

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

MMs00750102
CHEMBRIDGE-ZINC03001573