MMsINC Database Search


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MMsINC code: MMs02217974

Type: Neutral
Formula: C₁₅H₁₀O₄

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C\c1ccc(O)cc1

InChI:

InChI=1/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6585 kcal/mol

Physical Properties
Molecular Weight: 254.241 g/mol	logS: -3.82459	SlogP: 2.714	Reactive groups: 1

Topological Properties
Globularity: 0.0253333	Sterimol/B1: 2.097	Sterimol/B2: 3.48934	Sterimol/B3: 3.4993
Sterimol/B4: 4.63793	Sterimol/L: 15.3779

Surface and Volume Properties
Accessible surface: 456.417	Positive charged surface: 263.545	Negative charged surface: 192.872	Volume: 227.75
Hydrophobic surface: 329.442	Hydrophilic surface: 126.975

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: no related molecules available.