MMsINC Database Search


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MMsINC code: MMs00801493

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1ccccc1CC(O\N=C(/N)\c1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C18H20N2O5/c1-22-14-7-5-4-6-12(14)11-17(21)25-20-18(19)13-8-9-15(23-2)16(10-13)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)=133.941 kcal/mol

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

Topological Properties
Globularity: 0.0750402	Sterimol/B1: 2.41429	Sterimol/B2: 4.89602	Sterimol/B3: 4.99677
Sterimol/B4: 7.33491	Sterimol/L: 17.6333

Surface and Volume Properties
Accessible surface: 631.644	Positive charged surface: 470.755	Negative charged surface: 160.889	Volume: 324.5
Hydrophobic surface: 514.644	Hydrophilic surface: 117

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.