MMsINC Database Search


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MMsINC code: MMs02383908

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

OC(C(O)C(O)CO)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C12H16N2O4/c1-6-2-3-7-8(4-6)14-12(13-7)11(18)10(17)9(16)5-15/h2-4,9-11,15-18H,5H2,1H3,(H,13,14)/t9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9719 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.27372	SlogP: -0.28568	Reactive groups: 0

Topological Properties
Globularity: 0.0522131	Sterimol/B1: 2.49336	Sterimol/B2: 3.02475	Sterimol/B3: 3.58473
Sterimol/B4: 5.61311	Sterimol/L: 15.492

Surface and Volume Properties
Accessible surface: 478.695	Positive charged surface: 309.225	Negative charged surface: 169.47	Volume: 232.375
Hydrophobic surface: 284.379	Hydrophilic surface: 194.316

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.