MMsINC Database Search


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MMsINC code: MMs03076851

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O1C(CN(c2ccc(cc2)C=2C=CC(=O)C(OC)=CC=2)C1=O)CNC(=O)C

InChI:

InChI=1/C20H20N2O5/c1-13(23)21-11-17-12-22(20(25)27-17)16-7-3-14(4-8-16)15-5-9-18(24)19(26-2)10-6-15/h3-10,17H,11-12H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.237 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.95378	SlogP: 2.2005	Reactive groups: 1

Topological Properties
Globularity: 0.0334737	Sterimol/B1: 2.97515	Sterimol/B2: 3.44976	Sterimol/B3: 4.32905
Sterimol/B4: 5.86238	Sterimol/L: 21.2424

Surface and Volume Properties
Accessible surface: 643.71	Positive charged surface: 409.583	Negative charged surface: 234.128	Volume: 340.5
Hydrophobic surface: 477.631	Hydrophilic surface: 166.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.