MMsINC Database Search


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MMsINC code: MMs00760773

Type: Ionized
Formula: C₂₀H₁₇O₅-

SMILES:

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

InChI:

InChI=1/C20H18O5/c1-12-15-8-9-17(24-11-14-6-4-3-5-7-14)13(2)19(15)25-20(23)16(12)10-18(21)22/h3-9H,10-11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2349 kcal/mol

Physical Properties
Molecular Weight: 337.351 g/mol	logS: -5.22795	SlogP: 2.67292	Reactive groups: 0

Topological Properties
Globularity: 0.0293269	Sterimol/B1: 2.11094	Sterimol/B2: 2.43179	Sterimol/B3: 4.35202
Sterimol/B4: 6.63831	Sterimol/L: 18.8002

Surface and Volume Properties
Accessible surface: 583.254	Positive charged surface: 318.551	Negative charged surface: 264.703	Volume: 319.125
Hydrophobic surface: 447.938	Hydrophilic surface: 135.316

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:

MMs00760772
CHEMBRIDGE-ZINC04046669