MMsINC Database Search


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MMsINC code: MMs01957777

Type: Neutral
Formula: C₂₃H₂₁NO₅

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(=O)Nc2cc(OC)ccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.938 kcal/mol

Physical Properties
Molecular Weight: 391.423 g/mol	logS: -6.95891	SlogP: 4.77954	Reactive groups: 0

Topological Properties
Globularity: 0.0696092	Sterimol/B1: 2.34845	Sterimol/B2: 3.43812	Sterimol/B3: 5.38074
Sterimol/B4: 7.83996	Sterimol/L: 20.7018

Surface and Volume Properties
Accessible surface: 662.382	Positive charged surface: 413.794	Negative charged surface: 242.783	Volume: 368.25
Hydrophobic surface: 557.961	Hydrophilic surface: 104.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.