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MMsINC code: MMs01877621

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O1c2c(ccc(OCC(C)=C)c2)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C17H18O5/c1-10(2)9-21-12-4-5-13-11(3)14(6-7-16(18)19)17(20)22-15(13)8-12/h4-5,8H,1,6-7,9H2,2-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2925 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -3.43423	SlogP: 3.1988	Reactive groups: 0

Topological Properties
Globularity: 0.0251265	Sterimol/B1: 2.15465	Sterimol/B2: 2.41917	Sterimol/B3: 3.89845
Sterimol/B4: 6.44885	Sterimol/L: 18.5812

Surface and Volume Properties
Accessible surface: 551.561	Positive charged surface: 315.222	Negative charged surface: 236.339	Volume: 287.875
Hydrophobic surface: 354.844	Hydrophilic surface: 196.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01877622
IBS-ZINC04045412