MMsINC Database Search


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MMsINC code: MMs03942788

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(CC(=O)Nc1cc(C(OCC)=O)c(O)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H19NO5/c1-2-26-21(25)17-12-15(10-11-18(17)23)22-20(24)13-27-19-9-5-7-14-6-3-4-8-16(14)19/h3-12,23H,2,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.308 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.65656	SlogP: 3.7396	Reactive groups: 0

Topological Properties
Globularity: 0.031519	Sterimol/B1: 2.4434	Sterimol/B2: 2.48465	Sterimol/B3: 4.20328
Sterimol/B4: 9.75206	Sterimol/L: 17.3767

Surface and Volume Properties
Accessible surface: 650.191	Positive charged surface: 401.437	Negative charged surface: 240.363	Volume: 343.375
Hydrophobic surface: 502.766	Hydrophilic surface: 147.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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.