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MMsINC code: MMs01795795

Type: Neutral
Formula: C₁₉H₂₃NO₆

SMILES:

O1c2c(ccc(OCC(=O)NC(CCCC)C(O)=O)c2)C(C)=C(C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6108 kcal/mol

Physical Properties
Molecular Weight: 361.394 g/mol	logS: -4.89656	SlogP: 2.5374	Reactive groups: 0

Topological Properties
Globularity: 0.040791	Sterimol/B1: 2.18925	Sterimol/B2: 2.8438	Sterimol/B3: 4.75585
Sterimol/B4: 8.59306	Sterimol/L: 18.9866

Surface and Volume Properties
Accessible surface: 647.438	Positive charged surface: 405.684	Negative charged surface: 241.754	Volume: 341.875
Hydrophobic surface: 429.612	Hydrophilic surface: 217.826

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

MMs01795796
IBS-ZINC02150427