MMsINC Database Search


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MMsINC code: MMs01956937

Type: Neutral
Formula: C₂₃H₁₈N₂O₅

SMILES:

O(c1ccc(cc1)C(OC)=O)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C23H18N2O5/c1-28-19-9-5-7-17(20(19)26)21-24-18-8-4-3-6-16(18)22(25-21)30-15-12-10-14(11-13-15)23(27)29-2/h3-13,26H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.175 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -6.98421	SlogP: 4.5899	Reactive groups: 0

Topological Properties
Globularity: 0.0363659	Sterimol/B1: 2.36648	Sterimol/B2: 2.467	Sterimol/B3: 3.57768
Sterimol/B4: 10.4372	Sterimol/L: 17.009

Surface and Volume Properties
Accessible surface: 665.73	Positive charged surface: 438.228	Negative charged surface: 217.752	Volume: 367.75
Hydrophobic surface: 563.678	Hydrophilic surface: 102.052

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.