MMsINC Database Search


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MMsINC code: MMs01965102

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)Nc1ncccc1)c2

InChI:

InChI=1/C18H18N2O5/c1-18(2)9-13(22)17-12(21)7-11(8-14(17)25-18)24-10-16(23)20-15-5-3-4-6-19-15/h3-8,21H,9-10H2,1-2H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5752 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -3.16333	SlogP: 2.5485	Reactive groups: 0

Topological Properties
Globularity: 0.02086	Sterimol/B1: 1.969	Sterimol/B2: 3.77294	Sterimol/B3: 4.74043
Sterimol/B4: 5.7402	Sterimol/L: 19.0074

Surface and Volume Properties
Accessible surface: 590.593	Positive charged surface: 384.148	Negative charged surface: 206.444	Volume: 313.25
Hydrophobic surface: 405.479	Hydrophilic surface: 185.114

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.