MMsINC Database Search


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MMsINC code: MMs00783171

Type: Ionized
Formula: C₂₀H₁₇O₅-

SMILES:

O1c2c(C(C)=C(CC(=O)[O-])C1=O)c(OCc1ccccc1)cc(c2)C

InChI:

InChI=1/C20H18O5/c1-12-8-16(24-11-14-6-4-3-5-7-14)19-13(2)15(10-18(21)22)20(23)25-17(19)9-12/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)=90.0868 kcal/mol

Physical Properties
Molecular Weight: 337.351 g/mol	logS: -5.5414	SlogP: 2.67292	Reactive groups: 0

Topological Properties
Globularity: 0.083122	Sterimol/B1: 2.00888	Sterimol/B2: 3.28437	Sterimol/B3: 3.81505
Sterimol/B4: 11.7342	Sterimol/L: 14.434

Surface and Volume Properties
Accessible surface: 572.897	Positive charged surface: 313.459	Negative charged surface: 259.438	Volume: 317.75
Hydrophobic surface: 433.133	Hydrophilic surface: 139.764

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:

MMs00783170
CHEMBRIDGE-ZINC04749293