MMsINC Database Search


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MMsINC code: MMs03176740

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1OC)C

InChI:

InChI=1/C15H20N2O5/c1-7-4-9-10(5-8(7)2)17(15(16-9)21-3)14-13(20)12(19)11(6-18)22-14/h4-5,11-14,18-20H,6H2,1-3H3/t11-,12+,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.511 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.86314	SlogP: 0.36874	Reactive groups: 0

Topological Properties
Globularity: 0.0913178	Sterimol/B1: 4.03536	Sterimol/B2: 4.39223	Sterimol/B3: 4.9446
Sterimol/B4: 5.02995	Sterimol/L: 14.4515

Surface and Volume Properties
Accessible surface: 540.873	Positive charged surface: 402.545	Negative charged surface: 138.328	Volume: 283.75
Hydrophobic surface: 387.826	Hydrophilic surface: 153.047

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.