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MMsINC code: MMs01796711

Type: Ionized
Formula: C₁₉H₂₂NO₆-

SMILES:

O1c2c(ccc(OC)c2C)C(=CC1=O)CC(=O)NCCCCCC(=O)[O-]

InChI:

InChI=1/C19H23NO6/c1-12-15(25-2)8-7-14-13(11-18(24)26-19(12)14)10-16(21)20-9-5-3-4-6-17(22)23/h7-8,11H,3-6,9-10H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3388 kcal/mol

Physical Properties
Molecular Weight: 360.386 g/mol	logS: -3.78945	SlogP: 1.12262	Reactive groups: 0

Topological Properties
Globularity: 0.0390799	Sterimol/B1: 2.56769	Sterimol/B2: 4.23094	Sterimol/B3: 5.46115
Sterimol/B4: 6.91133	Sterimol/L: 18.652

Surface and Volume Properties
Accessible surface: 659.66	Positive charged surface: 443	Negative charged surface: 216.66	Volume: 340.25
Hydrophobic surface: 451.664	Hydrophilic surface: 207.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01796710
IBS-ZINC02155599