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MMsINC code: MMs01795369

Type: Ionized
Formula: C₂₁H₁₉O₅-

SMILES:

O1c2c(ccc(OCc3cc(ccc3)C)c2)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C21H20O5/c1-13-4-3-5-15(10-13)12-25-16-6-7-17-14(2)18(8-9-20(22)23)21(24)26-19(17)11-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7791 kcal/mol

Physical Properties
Molecular Weight: 351.378 g/mol	logS: -5.42332	SlogP: 3.06302	Reactive groups: 0

Topological Properties
Globularity: 0.023545	Sterimol/B1: 2.40855	Sterimol/B2: 3.44223	Sterimol/B3: 4.00219
Sterimol/B4: 5.25257	Sterimol/L: 20.6923

Surface and Volume Properties
Accessible surface: 626.208	Positive charged surface: 346.896	Negative charged surface: 279.312	Volume: 336.875
Hydrophobic surface: 464.779	Hydrophilic surface: 161.429

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:

MMs01795368
IBS-ZINC02148113