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MMsINC code: MMs01822569

Type: Ionized
Formula: C₁₆H₂₁N₂O₅-

SMILES:

O(CCCC)c1ccc(cc1)CC(=O)NCC(=O)NCC(=O)[O-]

InChI:

InChI=1/C16H22N2O5/c1-2-3-8-23-13-6-4-12(5-7-13)9-14(19)17-10-15(20)18-11-16(21)22/h4-7H,2-3,8-11H2,1H3,(H,17,19)(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4647 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.11592	SlogP: -0.60973	Reactive groups: 0

Topological Properties
Globularity: 0.0437992	Sterimol/B1: 3.4353	Sterimol/B2: 3.88635	Sterimol/B3: 4.11293
Sterimol/B4: 7.40123	Sterimol/L: 19.815

Surface and Volume Properties
Accessible surface: 630.279	Positive charged surface: 409.7	Negative charged surface: 220.579	Volume: 309.5
Hydrophobic surface: 410.586	Hydrophilic surface: 219.693

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:

MMs01822568
IBS-ZINC02279391