MMsINC Database Search


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MMsINC code: MMs03849791

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OC)=O

InChI:

InChI=1/C14H16N2O5/c1-7-11(13(18)21-3)12(16-14(19)15-7)8-4-5-9(17)10(6-8)20-2/h4-6,11-12,17H,1H2,2-3H3,(H2,15,16,19)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4463 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -1.93593	SlogP: 1.1531	Reactive groups: 1

Topological Properties
Globularity: 0.237165	Sterimol/B1: 2.09632	Sterimol/B2: 3.14428	Sterimol/B3: 5.30176
Sterimol/B4: 7.33951	Sterimol/L: 12.323

Surface and Volume Properties
Accessible surface: 493.218	Positive charged surface: 348.304	Negative charged surface: 144.914	Volume: 262
Hydrophobic surface: 287.373	Hydrophilic surface: 205.845

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.