MMsINC Database Search


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MMsINC code: MMs01043788

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

o1c(nc(Cn2c3c(occ3)cc2C(OC)=O)c1C)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O4/c1-12-4-6-14(7-5-12)19-21-15(13(2)26-19)11-22-16-8-9-25-18(16)10-17(22)20(23)24-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2553 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.87921	SlogP: 4.60744	Reactive groups: 0

Topological Properties
Globularity: 0.0885188	Sterimol/B1: 3.08314	Sterimol/B2: 4.32221	Sterimol/B3: 5.17178
Sterimol/B4: 6.38395	Sterimol/L: 16.3098

Surface and Volume Properties
Accessible surface: 586.236	Positive charged surface: 343.466	Negative charged surface: 242.771	Volume: 331
Hydrophobic surface: 502.149	Hydrophilic surface: 84.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.