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MMsINC code: MMs00570432

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C21H21NO6/c23-19(13-4-2-1-3-5-13)22-14-6-8-15(9-7-14)28-16-10-11-17(20(24)25)18(12-16)21(26)27/h6-13H,1-5H2,(H,22,23)(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9307 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -5.163	SlogP: 4.3941	Reactive groups: 0

Topological Properties
Globularity: 0.0760136	Sterimol/B1: 4.10509	Sterimol/B2: 4.82096	Sterimol/B3: 5.06192
Sterimol/B4: 5.23689	Sterimol/L: 17.9622

Surface and Volume Properties
Accessible surface: 644.942	Positive charged surface: 416.598	Negative charged surface: 228.344	Volume: 350
Hydrophobic surface: 443.32	Hydrophilic surface: 201.622

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00570433
CHEMBLOCK-ZINC04695753