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MMsINC code: MMs01796710

Type: Neutral
Formula: C₁₉H₂₃NO₆

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5548 kcal/mol

Physical Properties
Molecular Weight: 361.394 g/mol	logS: -3.529	SlogP: 2.45732	Reactive groups: 0

Topological Properties
Globularity: 0.0356519	Sterimol/B1: 2.55656	Sterimol/B2: 4.76274	Sterimol/B3: 5.98834
Sterimol/B4: 6.03032	Sterimol/L: 20.4839

Surface and Volume Properties
Accessible surface: 658.683	Positive charged surface: 467.513	Negative charged surface: 191.17	Volume: 340.375
Hydrophobic surface: 455.88	Hydrophilic surface: 202.803

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01796711
IBS-ZINC02155599