MMsINC Database Search


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MMsINC code: MMs02321621

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

Oc1ccc(cc1)C(O)C1=CC(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H12O4/c18-11-7-5-10(6-8-11)16(20)14-9-15(19)12-3-1-2-4-13(12)17(14)21/h1-9,16,18,20H/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2659 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -3.86236	SlogP: 2.5267	Reactive groups: 1

Topological Properties
Globularity: 0.147288	Sterimol/B1: 2.81422	Sterimol/B2: 3.47561	Sterimol/B3: 5.16816
Sterimol/B4: 5.50284	Sterimol/L: 13.8861

Surface and Volume Properties
Accessible surface: 482.835	Positive charged surface: 249.638	Negative charged surface: 233.197	Volume: 255.625
Hydrophobic surface: 334.585	Hydrophilic surface: 148.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.