MMsINC Database Search


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MMsINC code: MMs01737894

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O1c2c(C=C(c3ccc(cc3C)C(O)=O)C1=O)cccc2

InChI:

InChI=1/C17H12O4/c1-10-8-12(16(18)19)6-7-13(10)14-9-11-4-2-3-5-15(11)21-17(14)20/h2-9H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3942 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -4.99181	SlogP: 3.15282	Reactive groups: 0

Topological Properties
Globularity: 0.082021	Sterimol/B1: 2.17231	Sterimol/B2: 2.97803	Sterimol/B3: 4.34677
Sterimol/B4: 5.97226	Sterimol/L: 16.1326

Surface and Volume Properties
Accessible surface: 491.408	Positive charged surface: 263.45	Negative charged surface: 227.958	Volume: 259.625
Hydrophobic surface: 348.192	Hydrophilic surface: 143.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01737895
IBS-ZINC00489518