MMsINC Database Search


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MMsINC code: MMs01484123

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

o1nc(-c2ccccc2)c(C(OCc2cc(ccc2OC)C(=O)C)=O)c1C

InChI:

InChI=1/C21H19NO5/c1-13(23)16-9-10-18(25-3)17(11-16)12-26-21(24)19-14(2)27-22-20(19)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.21 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.25208	SlogP: 4.48462	Reactive groups: 0

Topological Properties
Globularity: 0.274703	Sterimol/B1: 2.29345	Sterimol/B2: 4.97036	Sterimol/B3: 6.70208
Sterimol/B4: 10.0449	Sterimol/L: 14.3912

Surface and Volume Properties
Accessible surface: 639.919	Positive charged surface: 359.921	Negative charged surface: 279.998	Volume: 345.375
Hydrophobic surface: 536.415	Hydrophilic surface: 103.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.