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MMsINC code: MMs00838712

Type: Neutral
Formula: C₁₈H₁₃NO₆

SMILES:

O1c2c(C=C(C(=O)Nc3cc(ccc3)C(O)=O)C1=O)cc(OC)cc2

InChI:

InChI=1/C18H13NO6/c1-24-13-5-6-15-11(8-13)9-14(18(23)25-15)16(20)19-12-4-2-3-10(7-12)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1665 kcal/mol

Physical Properties
Molecular Weight: 339.303 g/mol	logS: -4.7968	SlogP: 2.3345	Reactive groups: 0

Topological Properties
Globularity: 0.0103574	Sterimol/B1: 2.54335	Sterimol/B2: 2.93656	Sterimol/B3: 3.50837
Sterimol/B4: 5.54477	Sterimol/L: 18.2184

Surface and Volume Properties
Accessible surface: 566.321	Positive charged surface: 328.613	Negative charged surface: 237.708	Volume: 295.875
Hydrophobic surface: 369.347	Hydrophilic surface: 196.974

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00838713
CHEMDIV-ZINC00202019