MMsINC Database Search


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MMsINC code: MMs01737745

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O1c2c(C=C(c3cc(ccc3)C(O)=O)C1=O)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.981 kcal/mol

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

Topological Properties
Globularity: 0.0807553	Sterimol/B1: 2.72666	Sterimol/B2: 2.72847	Sterimol/B3: 4.58033
Sterimol/B4: 5.37589	Sterimol/L: 15.8619

Surface and Volume Properties
Accessible surface: 502.842	Positive charged surface: 271.76	Negative charged surface: 231.082	Volume: 262
Hydrophobic surface: 350.168	Hydrophilic surface: 152.674

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

MMs01737746
IBS-ZINC00489207