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MMsINC code: MMs03614471

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)CCCC(=O)[O-])cc(cc2)C

InChI:

InChI=1/C19H18N2O4/c1-12-9-10-16-15(11-12)21-19(25-16)13-5-2-3-6-14(13)20-17(22)7-4-8-18(23)24/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7174 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -5.59846	SlogP: 2.66192	Reactive groups: 0

Topological Properties
Globularity: 0.0105588	Sterimol/B1: 2.39168	Sterimol/B2: 2.52169	Sterimol/B3: 3.69319
Sterimol/B4: 9.9684	Sterimol/L: 16.9579

Surface and Volume Properties
Accessible surface: 609.729	Positive charged surface: 348.78	Negative charged surface: 260.948	Volume: 318.25
Hydrophobic surface: 444.696	Hydrophilic surface: 165.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03614470
PUBCHEM-ZINC06206723