MMsINC Database Search


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MMsINC code: MMs03283631

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)c1c(cc2)cccc1

InChI:

InChI=1/C16H16N2O4/c19-7-12-14(20)15(21)16(22-12)18-8-17-13-10-4-2-1-3-9(10)5-6-11(13)18/h1-6,8,12,14-16,19-21H,7H2/t12-,14+,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.602 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.14106	SlogP: 0.8965	Reactive groups: 0

Topological Properties
Globularity: 0.051293	Sterimol/B1: 3.12117	Sterimol/B2: 3.55112	Sterimol/B3: 3.85775
Sterimol/B4: 4.49223	Sterimol/L: 15.3159

Surface and Volume Properties
Accessible surface: 507.477	Positive charged surface: 325.963	Negative charged surface: 170.443	Volume: 271
Hydrophobic surface: 344.37	Hydrophilic surface: 163.107

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.