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MMsINC code: MMs03133421

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

OC1=C(CCCCCCCCC(O)=O)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H22O5/c20-16(21)12-6-4-2-1-3-5-11-15-17(22)13-9-7-8-10-14(13)18(23)19(15)24/h7-10,24H,1-6,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.494 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -4.87058	SlogP: 4.0831	Reactive groups: 1

Topological Properties
Globularity: 0.0334233	Sterimol/B1: 2.42969	Sterimol/B2: 3.10708	Sterimol/B3: 3.86239
Sterimol/B4: 7.00589	Sterimol/L: 21.388

Surface and Volume Properties
Accessible surface: 614.304	Positive charged surface: 394.709	Negative charged surface: 219.594	Volume: 318.625
Hydrophobic surface: 414.629	Hydrophilic surface: 199.675

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03133422
PUBCHEM-ZINC04552440