MMsINC Database Search


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MMsINC code: MMs00765476

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CC(O\N=C(\N)/c1ccc(OC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.241 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -4.14084	SlogP: 2.11857	Reactive groups: 0

Topological Properties
Globularity: 0.0855699	Sterimol/B1: 1.969	Sterimol/B2: 4.48003	Sterimol/B3: 5.16852
Sterimol/B4: 7.81643	Sterimol/L: 18.6994

Surface and Volume Properties
Accessible surface: 636.805	Positive charged surface: 474.245	Negative charged surface: 162.559	Volume: 326.375
Hydrophobic surface: 510.358	Hydrophilic surface: 126.447

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.