MMsINC Database Search


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MMsINC code: MMs00090125

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C14H16N2O4/c1-8-11(13(18)20-3)12(15-14(19)16(8)2)9-4-6-10(17)7-5-9/h4-7,12,17H,1-3H3,(H,15,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5736 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.04962	SlogP: 1.6308	Reactive groups: 0

Topological Properties
Globularity: 0.148975	Sterimol/B1: 2.52777	Sterimol/B2: 4.45426	Sterimol/B3: 4.57809
Sterimol/B4: 5.88621	Sterimol/L: 12.6803

Surface and Volume Properties
Accessible surface: 480.094	Positive charged surface: 343.33	Negative charged surface: 136.764	Volume: 254.375
Hydrophobic surface: 345.268	Hydrophilic surface: 134.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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.