MMsINC Database Search


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MMsINC code: MMs00765161

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C/C(=N/OC(=O)c1cc(OC)ccc1)/N

InChI:

InChI=1/C18H20N2O5/c1-22-14-6-4-5-13(11-14)18(21)25-20-17(19)10-12-7-8-15(23-2)16(9-12)24-3/h4-9,11H,10H2,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.24 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -4.14084	SlogP: 2.38407	Reactive groups: 0

Topological Properties
Globularity: 0.119148	Sterimol/B1: 3.67027	Sterimol/B2: 4.35345	Sterimol/B3: 5.35066
Sterimol/B4: 8.1797	Sterimol/L: 15.731

Surface and Volume Properties
Accessible surface: 624.111	Positive charged surface: 469.309	Negative charged surface: 154.802	Volume: 326.5
Hydrophobic surface: 503.013	Hydrophilic surface: 121.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.