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MMsINC code: MMs02391795

Type: Ionized
Formula: C₂₀H₁₇O₅-

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C20H18O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h5-10,13-14,21H,1-4H2,(H,23,24)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7144 kcal/mol

Physical Properties
Molecular Weight: 337.351 g/mol	logS: -5.26382	SlogP: 2.1173	Reactive groups: 1

Topological Properties
Globularity: 0.150067	Sterimol/B1: 3.0417	Sterimol/B2: 3.96756	Sterimol/B3: 4.65496
Sterimol/B4: 10.1592	Sterimol/L: 12.54

Surface and Volume Properties
Accessible surface: 529.079	Positive charged surface: 298.962	Negative charged surface: 226.089	Volume: 307.375
Hydrophobic surface: 370.353	Hydrophilic surface: 158.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02391794
NCID-ZINC04582269