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MMsINC code: MMs02391802

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)C1CC=CCC1C(O)=O

InChI:

InChI=1/C20H16O5/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/h1-2,5-10,13-14,21H,3-4H2,(H,23,24)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=382.328 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -3.83905	SlogP: 3.228	Reactive groups: 1

Topological Properties
Globularity: 0.0907349	Sterimol/B1: 3.34449	Sterimol/B2: 3.55693	Sterimol/B3: 4.09071
Sterimol/B4: 8.37644	Sterimol/L: 12.9247

Surface and Volume Properties
Accessible surface: 501.607	Positive charged surface: 292.791	Negative charged surface: 204.817	Volume: 293.125
Hydrophobic surface: 320.148	Hydrophilic surface: 181.459

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02391803
NCID-ZINC04582273