MMsINC Database Search


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MMsINC code: MMs01942302

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

O1c2cc(OCC(=O)Nc3cc(OC)cc(OC)c3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C23H19NO6/c1-27-16-9-14(10-17(11-16)28-2)24-22(25)13-29-15-7-8-19-18-5-3-4-6-20(18)23(26)30-21(19)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)=146.669 kcal/mol

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

Topological Properties
Globularity: 0.0142925	Sterimol/B1: 2.09878	Sterimol/B2: 2.49672	Sterimol/B3: 4.4801
Sterimol/B4: 6.5558	Sterimol/L: 22.1934

Surface and Volume Properties
Accessible surface: 686.185	Positive charged surface: 431.453	Negative charged surface: 243.666	Volume: 369.875
Hydrophobic surface: 548.36	Hydrophilic surface: 137.825

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.