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MMsINC code: MMs03213976

Type: Ionized
Formula: C₁₆H₂₀N₃O₅-

SMILES:

OCN(CCNC(=O)c1ccccc1C(=O)[O-])CCNC(=O)C=C

InChI:

InChI=1/C16H21N3O5/c1-2-14(21)17-7-9-19(11-20)10-8-18-15(22)12-5-3-4-6-13(12)16(23)24/h2-6,20H,1,7-11H2,(H,17,21)(H,18,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8107 kcal/mol

Physical Properties
Molecular Weight: 334.352 g/mol	logS: -1.83051	SlogP: -1.6661	Reactive groups: 0

Topological Properties
Globularity: 0.0626849	Sterimol/B1: 2.097	Sterimol/B2: 3.37449	Sterimol/B3: 5.85677
Sterimol/B4: 5.94466	Sterimol/L: 18.8702

Surface and Volume Properties
Accessible surface: 596.116	Positive charged surface: 356.308	Negative charged surface: 239.807	Volume: 314.625
Hydrophobic surface: 378.848	Hydrophilic surface: 217.268

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03213975
PUBCHEM-ZINC05157530