MMsINC Database Search


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MMsINC code: MMs00106923

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

Oc1ccc(cc1)C1NC(=O)NC(C)=C1C(OC(C)(C)C)=O

InChI:

InChI=1/C16H20N2O4/c1-9-12(14(20)22-16(2,3)4)13(18-15(21)17-9)10-5-7-11(19)8-6-10/h5-8,13,19H,1-4H3,(H2,17,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1701 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.13724	SlogP: 2.4573	Reactive groups: 0

Topological Properties
Globularity: 0.211544	Sterimol/B1: 2.34253	Sterimol/B2: 2.51712	Sterimol/B3: 4.66333
Sterimol/B4: 10.1448	Sterimol/L: 12.6353

Surface and Volume Properties
Accessible surface: 512.02	Positive charged surface: 320.987	Negative charged surface: 191.033	Volume: 286.875
Hydrophobic surface: 306.026	Hydrophilic surface: 205.994

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.