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MMsINC code: MMs01795767

Type: Ionized
Formula: C₂₁H₁₉O₅-

SMILES:

O1c2c(ccc(OCc3ccccc3)c2C)C(C)=C(CCC(=O)[O-])C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6685 kcal/mol

Physical Properties
Molecular Weight: 351.378 g/mol	logS: -5.10987	SlogP: 3.06302	Reactive groups: 0

Topological Properties
Globularity: 0.0270924	Sterimol/B1: 2.17399	Sterimol/B2: 3.2411	Sterimol/B3: 3.55353
Sterimol/B4: 6.65539	Sterimol/L: 19.9502

Surface and Volume Properties
Accessible surface: 616.895	Positive charged surface: 341.296	Negative charged surface: 275.598	Volume: 337.625
Hydrophobic surface: 466.902	Hydrophilic surface: 149.993

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

search links for this molecule:

Parent related molecule:

MMs01795766
IBS-ZINC02150227