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MMsINC code: MMs01877593

Type: Ionized
Formula: C₁₉H₂₁O₅-

SMILES:

O1c2c(ccc(OCC=C(C)C)c2C)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C19H22O5/c1-11(2)9-10-23-16-7-5-14-12(3)15(6-8-17(20)21)19(22)24-18(14)13(16)4/h5,7,9H,6,8,10H2,1-4H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0884 kcal/mol

Physical Properties
Molecular Weight: 329.372 g/mol	logS: -4.499	SlogP: 2.56262	Reactive groups: 0

Topological Properties
Globularity: 0.0318436	Sterimol/B1: 2.13384	Sterimol/B2: 3.03333	Sterimol/B3: 3.64425
Sterimol/B4: 6.90073	Sterimol/L: 19.7063

Surface and Volume Properties
Accessible surface: 604.872	Positive charged surface: 365.877	Negative charged surface: 238.995	Volume: 325.5
Hydrophobic surface: 437.451	Hydrophilic surface: 167.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01877592
IBS-ZINC04044864