MMsINC Database Search


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MMsINC code: MMs01958694

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O(CC(OC(C)C)=O)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C23H18N2O4/c1-13(2)29-20(26)12-28-14-7-8-19-18(11-14)16-9-10-24-21-15-5-3-4-6-17(15)23(27)25(19)22(16)21/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0333 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.17519	SlogP: 4.1888	Reactive groups: 1

Topological Properties
Globularity: 0.012205	Sterimol/B1: 2.50277	Sterimol/B2: 3.91031	Sterimol/B3: 4.16309
Sterimol/B4: 6.82701	Sterimol/L: 21.176

Surface and Volume Properties
Accessible surface: 650.511	Positive charged surface: 381.577	Negative charged surface: 251.317	Volume: 356.75
Hydrophobic surface: 515.095	Hydrophilic surface: 135.416

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.