MMsINC Database Search


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MMsINC code: MMs01231954

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H20N2O5/c1-22-14-7-5-12(9-16(14)24-3)11-19-20-18(21)13-6-8-15(23-2)17(10-13)25-4/h5-11H,1-4H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.767 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.73967	SlogP: 2.4849	Reactive groups: 0

Topological Properties
Globularity: 0.00513153	Sterimol/B1: 2.37581	Sterimol/B2: 2.38245	Sterimol/B3: 2.88781
Sterimol/B4: 7.57914	Sterimol/L: 19.6119

Surface and Volume Properties
Accessible surface: 649.596	Positive charged surface: 497.744	Negative charged surface: 151.852	Volume: 327.125
Hydrophobic surface: 537.774	Hydrophilic surface: 111.822

Pharmacophoric Properties
Hydrogen bond donors: 1	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.