MMsINC Database Search


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MMsINC code: MMs00217842

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

Oc1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.12 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.32246	SlogP: 3.6473	Reactive groups: 0

Topological Properties
Globularity: 0.0788017	Sterimol/B1: 3.67641	Sterimol/B2: 3.83804	Sterimol/B3: 4.22335
Sterimol/B4: 8.76236	Sterimol/L: 18.1192

Surface and Volume Properties
Accessible surface: 631.97	Positive charged surface: 436.988	Negative charged surface: 192.291	Volume: 338
Hydrophobic surface: 457.79	Hydrophilic surface: 174.18

Pharmacophoric Properties
Hydrogen bond donors: 2	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.