MMsINC Database Search


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MMsINC code: MMs01320460

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(NNC(=O)c1ccc(O)cc1)=C

InChI:

InChI=1/C18H20N2O5/c1-11(19-20-18(22)12-5-7-14(21)8-6-12)13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10,19,21H,1H2,2-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.098 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.34717	SlogP: 2.3233	Reactive groups: 1

Topological Properties
Globularity: 0.0119738	Sterimol/B1: 2.14338	Sterimol/B2: 2.47517	Sterimol/B3: 3.16279
Sterimol/B4: 9.40201	Sterimol/L: 19.0898

Surface and Volume Properties
Accessible surface: 622.775	Positive charged surface: 424.772	Negative charged surface: 198.003	Volume: 324.25
Hydrophobic surface: 461.837	Hydrophilic surface: 160.938

Pharmacophoric Properties
Hydrogen bond donors: 3	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.