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MMsINC code: MMs03939608

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(O)=O)cc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO6/c1-13-2-4-14(5-3-13)17(22)12-27-20(26)15-6-8-16(9-7-15)21-18(23)10-11-19(24)25/h2-9H,10-12H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1712 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.30155	SlogP: 2.83802	Reactive groups: 0

Topological Properties
Globularity: 0.00743913	Sterimol/B1: 2.83618	Sterimol/B2: 2.92918	Sterimol/B3: 3.505
Sterimol/B4: 4.32917	Sterimol/L: 24.3066

Surface and Volume Properties
Accessible surface: 665.405	Positive charged surface: 386.532	Negative charged surface: 278.872	Volume: 342.875
Hydrophobic surface: 451.516	Hydrophilic surface: 213.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03939609
SPECS-ZINC04610651