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MMsINC code: MMs02602729

Type: Ionized
Formula: C₂₀H₁₇O₆-

SMILES:

O1c2c(C(=O)C(OCC(=O)[O-])=C1c1ccc(OC)cc1)c(cc(c2)C)C

InChI:

InChI=1/C20H18O6/c1-11-8-12(2)17-15(9-11)26-19(13-4-6-14(24-3)7-5-13)20(18(17)23)25-10-16(21)22/h4-9H,10H2,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.849 kcal/mol

Physical Properties
Molecular Weight: 353.35 g/mol	logS: -5.88941	SlogP: 2.02244	Reactive groups: 1

Topological Properties
Globularity: 0.0502051	Sterimol/B1: 2.26677	Sterimol/B2: 3.49433	Sterimol/B3: 3.90936
Sterimol/B4: 10.0798	Sterimol/L: 16.2249

Surface and Volume Properties
Accessible surface: 604.689	Positive charged surface: 374.763	Negative charged surface: 229.926	Volume: 329.5
Hydrophobic surface: 483.67	Hydrophilic surface: 121.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02602728
OTAVA-ZINC05556500