MMsINC Database Search


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MMsINC code: MMs00525241

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)NC(=C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C20H20N2O5/c1-3-27-19(24)16-17(12-7-5-4-6-8-12)21-20(25)22-18(16)13-9-10-14(23)15(11-13)26-2/h4-11,18,23H,3H2,1-2H3,(H2,21,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5306 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.29374	SlogP: 2.8246	Reactive groups: 0

Topological Properties
Globularity: 0.177795	Sterimol/B1: 2.4482	Sterimol/B2: 3.14469	Sterimol/B3: 5.31221
Sterimol/B4: 9.93737	Sterimol/L: 14.731

Surface and Volume Properties
Accessible surface: 606.979	Positive charged surface: 401.01	Negative charged surface: 205.969	Volume: 340.625
Hydrophobic surface: 417.815	Hydrophilic surface: 189.164

Pharmacophoric Properties
Hydrogen bond donors: 3	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.