MMsINC Database Search


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MMsINC code: MMs01941054

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

O1c2cc(OCC(=O)Nc3ccc(OC)cc3OC)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C23H19NO6/c1-27-14-8-10-19(21(11-14)28-2)24-22(25)13-29-15-7-9-17-16-5-3-4-6-18(16)23(26)30-20(17)12-15/h3-12H,13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.352 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -6.83913	SlogP: 3.9209	Reactive groups: 0

Topological Properties
Globularity: 0.0122656	Sterimol/B1: 2.1191	Sterimol/B2: 2.48921	Sterimol/B3: 3.93782
Sterimol/B4: 8.20008	Sterimol/L: 22.1681

Surface and Volume Properties
Accessible surface: 681.479	Positive charged surface: 432.96	Negative charged surface: 237.434	Volume: 370.875
Hydrophobic surface: 555.564	Hydrophilic surface: 125.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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.