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MMsINC code: MMs01902493

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(CCC)c1ccc(cc1)C(=O)NCCC(=O)NCCCC(O)=O

InChI:

InChI=1/C17H24N2O5/c1-2-12-24-14-7-5-13(6-8-14)17(23)19-11-9-15(20)18-10-3-4-16(21)22/h5-8H,2-4,9-12H2,1H3,(H,18,20)(H,19,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5373 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -2.24439	SlogP: 1.5763	Reactive groups: 0

Topological Properties
Globularity: 0.00705174	Sterimol/B1: 1.969	Sterimol/B2: 2.37583	Sterimol/B3: 2.37593
Sterimol/B4: 7.8435	Sterimol/L: 23.5105

Surface and Volume Properties
Accessible surface: 664.648	Positive charged surface: 457.563	Negative charged surface: 207.085	Volume: 325.625
Hydrophobic surface: 443.799	Hydrophilic surface: 220.849

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01902494
IBS-ZINC04862861