MMsINC Database Search


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MMsINC code: MMs01783216

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1c2c(ccc(OCC(=O)c3c4cc(OC)ccc4n(C)c3C)c2)C(=CC1=O)C

InChI:

InChI=1/C23H21NO5/c1-13-9-22(26)29-21-11-16(5-7-17(13)21)28-12-20(25)23-14(2)24(3)19-8-6-15(27-4)10-18(19)23/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.393 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -5.79871	SlogP: 4.43852	Reactive groups: 0

Topological Properties
Globularity: 0.0737986	Sterimol/B1: 2.00522	Sterimol/B2: 5.86889	Sterimol/B3: 6.50684
Sterimol/B4: 6.64398	Sterimol/L: 18.1537

Surface and Volume Properties
Accessible surface: 674.281	Positive charged surface: 409.821	Negative charged surface: 259.702	Volume: 372
Hydrophobic surface: 554.321	Hydrophilic surface: 119.96

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.