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MMsINC code: MMs03406340

Type: Neutral
Formula: C₁₉H₂₈N₂O₅

SMILES:

O(CC(=O)NC(CCC(O)=O)C(=O)N(CCC)CCC)c1ccccc1

InChI:

InChI=1/C19H28N2O5/c1-3-12-21(13-4-2)19(25)16(10-11-18(23)24)20-17(22)14-26-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7152 kcal/mol

Physical Properties
Molecular Weight: 364.442 g/mol	logS: -2.8119	SlogP: 2.0636	Reactive groups: 0

Topological Properties
Globularity: 0.109354	Sterimol/B1: 2.433	Sterimol/B2: 4.16253	Sterimol/B3: 5.74631
Sterimol/B4: 8.98421	Sterimol/L: 18.5213

Surface and Volume Properties
Accessible surface: 672.006	Positive charged surface: 436.474	Negative charged surface: 235.532	Volume: 361.25
Hydrophobic surface: 463.061	Hydrophilic surface: 208.945

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

MMs03406341
PUBCHEM-ZINC05832775