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MMsINC code: MMs00449038

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(Cc1ccccc1)C(=O)CCC(NC(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C20H21NO6/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2049 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -3.86343	SlogP: 3.4224	Reactive groups: 1

Topological Properties
Globularity: 0.0443684	Sterimol/B1: 3.04245	Sterimol/B2: 3.12068	Sterimol/B3: 3.90067
Sterimol/B4: 10.4811	Sterimol/L: 18.4589

Surface and Volume Properties
Accessible surface: 698.984	Positive charged surface: 405.544	Negative charged surface: 293.44	Volume: 351.375
Hydrophobic surface: 512.096	Hydrophilic surface: 186.888

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

MMs00449039
AURORAFEINCHEMIE-ZINC01813280