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MMsINC code: MMs01959058

Type: Ionized
Formula: C₁₉H₂₁N₂O₆-

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCCCCCC(=O)[O-])C(=O)c1c2)CC

InChI:

InChI=1/C19H22N2O6/c1-2-21-10-13(19(25)20-7-5-3-4-6-17(22)23)18(24)12-8-15-16(9-14(12)21)27-11-26-15/h8-10H,2-7,11H2,1H3,(H,20,25)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8712 kcal/mol

Physical Properties
Molecular Weight: 373.385 g/mol	logS: -3.2466	SlogP: 0.7483	Reactive groups: 1

Topological Properties
Globularity: 0.0163489	Sterimol/B1: 2.09589	Sterimol/B2: 2.21414	Sterimol/B3: 3.50101
Sterimol/B4: 8.73389	Sterimol/L: 19.5637

Surface and Volume Properties
Accessible surface: 639.611	Positive charged surface: 422.412	Negative charged surface: 217.199	Volume: 342.125
Hydrophobic surface: 388.962	Hydrophilic surface: 250.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01959057
IBS-ZINC06645564