MMsINC Database Search


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MMsINC code: MMs01000876

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(C)c1cc(ccc1)C(Oc1n(nc(c1)C(OCC)=O)-c1ccccc1)=O

InChI:

InChI=1/C20H18N2O5/c1-3-26-20(24)17-13-18(22(21-17)15-9-5-4-6-10-15)27-19(23)14-8-7-11-16(12-14)25-2/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.643 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.87635	SlogP: 3.2768	Reactive groups: 0

Topological Properties
Globularity: 0.0177897	Sterimol/B1: 2.70184	Sterimol/B2: 2.8361	Sterimol/B3: 2.97801
Sterimol/B4: 9.91954	Sterimol/L: 18.9863

Surface and Volume Properties
Accessible surface: 656.21	Positive charged surface: 399.753	Negative charged surface: 256.457	Volume: 341.625
Hydrophobic surface: 530.52	Hydrophilic surface: 125.69

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.