MMsINC Database Search


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MMsINC code: MMs02321469

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

Oc1ccccc1C(O)C1=CC(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H12O4/c18-14-8-4-3-7-12(14)17(21)13-9-15(19)10-5-1-2-6-11(10)16(13)20/h1-9,17-18,21H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3031 kcal/mol

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

Topological Properties
Globularity: 0.148825	Sterimol/B1: 3.00903	Sterimol/B2: 3.68862	Sterimol/B3: 5.26492
Sterimol/B4: 5.32467	Sterimol/L: 13.3476

Surface and Volume Properties
Accessible surface: 469.56	Positive charged surface: 241.227	Negative charged surface: 228.333	Volume: 254.875
Hydrophobic surface: 340.943	Hydrophilic surface: 128.617

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.