MMsINC Database Search


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MMsINC code: MMs00993854

Type: Neutral
Formula: C₂₃H₁₉NO₆

SMILES:

O1c2c(C=C(NC(=O)c3cc(OC)c(OC)c(OC)c3)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C23H19NO6/c1-27-19-10-14(11-20(28-2)21(19)29-3)22(25)24-17-12-16-15-7-5-4-6-13(15)8-9-18(16)30-23(17)26/h4-12H,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.923 kcal/mol

Physical Properties
Molecular Weight: 405.406 g/mol	logS: -6.80604	SlogP: 3.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0603851	Sterimol/B1: 2.06503	Sterimol/B2: 2.39462	Sterimol/B3: 5.55768
Sterimol/B4: 8.96654	Sterimol/L: 19.3096

Surface and Volume Properties
Accessible surface: 671.3	Positive charged surface: 447.766	Negative charged surface: 211.938	Volume: 370.875
Hydrophobic surface: 562.691	Hydrophilic surface: 108.609

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.