MMsINC Database Search


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MMsINC code: MMs00003470

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C15H16N2O5/c1-8-6-14(19)22-12-7-9(2-3-10(8)12)17-13(18)5-4-11(16)15(20)21/h2-3,6-7,11H,4-5,16H2,1H3,(H,17,18)(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.68 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -3.07438	SlogP: 1.1395	Reactive groups: 0

Topological Properties
Globularity: 0.0386199	Sterimol/B1: 3.15851	Sterimol/B2: 3.64112	Sterimol/B3: 3.85937
Sterimol/B4: 6.07655	Sterimol/L: 16.9124

Surface and Volume Properties
Accessible surface: 537.134	Positive charged surface: 321.187	Negative charged surface: 215.947	Volume: 272.625
Hydrophobic surface: 285.06	Hydrophilic surface: 252.074

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.