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MMsINC code: MMs01795315

Type: Neutral
Formula: C₁₉H₂₃NO₆

SMILES:

O1c2c(ccc(OCC(=O)NC(CCCC)C(O)=O)c2)C(=CC1=O)CC

InChI:

InChI=1/C19H23NO6/c1-3-5-6-15(19(23)24)20-17(21)11-25-13-7-8-14-12(4-2)9-18(22)26-16(14)10-13/h7-10,15H,3-6,11H2,1-2H3,(H,20,21)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2436 kcal/mol

Physical Properties
Molecular Weight: 361.394 g/mol	logS: -5.39483	SlogP: 2.5374	Reactive groups: 0

Topological Properties
Globularity: 0.0447167	Sterimol/B1: 2.23512	Sterimol/B2: 2.78417	Sterimol/B3: 4.59277
Sterimol/B4: 8.5079	Sterimol/L: 17.9744

Surface and Volume Properties
Accessible surface: 643.577	Positive charged surface: 405.347	Negative charged surface: 238.23	Volume: 342.5
Hydrophobic surface: 399.225	Hydrophilic surface: 244.352

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01795316
IBS-ZINC02147799