MMsINC Database Search


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MMsINC code: MMs01595724

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

o1nc(C)c(C(OC(C(=O)c2c3c([nH]c2C)cccc3)C)=O)c1C

InChI:

InChI=1/C18H18N2O4/c1-9-16(13-7-5-6-8-14(13)19-9)17(21)12(4)23-18(22)15-10(2)20-24-11(15)3/h5-8,12,19H,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1063 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.06949	SlogP: 3.50936	Reactive groups: 0

Topological Properties
Globularity: 0.0396007	Sterimol/B1: 2.16151	Sterimol/B2: 3.23515	Sterimol/B3: 3.95164
Sterimol/B4: 7.55717	Sterimol/L: 16.3167

Surface and Volume Properties
Accessible surface: 570.184	Positive charged surface: 290.836	Negative charged surface: 275.577	Volume: 308.75
Hydrophobic surface: 443.575	Hydrophilic surface: 126.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.