MMsINC Database Search


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MMsINC code: MMs00483366

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O1c2c(ccc(NC(=O)C(N)C(O)C)c2)C(=CC1=O)C

InChI:

InChI=1/C14H16N2O4/c1-7-5-12(18)20-11-6-9(3-4-10(7)11)16-14(19)13(15)8(2)17/h3-6,8,13,17H,15H2,1-2H3,(H,16,19)/t8-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4535 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -3.11952	SlogP: 0.6555	Reactive groups: 0

Topological Properties
Globularity: 0.0355844	Sterimol/B1: 2.61367	Sterimol/B2: 3.28223	Sterimol/B3: 3.37266
Sterimol/B4: 6.46614	Sterimol/L: 15.4064

Surface and Volume Properties
Accessible surface: 499.487	Positive charged surface: 309.68	Negative charged surface: 189.807	Volume: 255
Hydrophobic surface: 291.093	Hydrophilic surface: 208.394

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.