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MMsINC code: MMs01874398

Type: Ionized
Formula: C₁₉H₂₇N₂O₅-

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)NCCC(=O)NCCCC(=O)[O-]

InChI:

InChI=1/C19H28N2O5/c1-2-3-4-14-26-16-9-7-15(8-10-16)19(25)21-13-11-17(22)20-12-5-6-18(23)24/h7-10H,2-6,11-14H2,1H3,(H,20,22)(H,21,25)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7417 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -3.53528	SlogP: 1.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0206262	Sterimol/B1: 2.9466	Sterimol/B2: 3.25846	Sterimol/B3: 3.89865
Sterimol/B4: 6.99706	Sterimol/L: 25.7498

Surface and Volume Properties
Accessible surface: 721.682	Positive charged surface: 492.489	Negative charged surface: 229.193	Volume: 360.875
Hydrophobic surface: 498.951	Hydrophilic surface: 222.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01874397
IBS-ZINC04023582