MMsINC Database Search


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MMsINC code: MMs00274888

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

o1c(ccc1C=O)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C13H10O4/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2011 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.91947	SlogP: 2.5457	Reactive groups: 1

Topological Properties
Globularity: 0.00395271	Sterimol/B1: 2.37482	Sterimol/B2: 2.37529	Sterimol/B3: 3.58661
Sterimol/B4: 4.22006	Sterimol/L: 15.7457

Surface and Volume Properties
Accessible surface: 448.787	Positive charged surface: 275.811	Negative charged surface: 172.976	Volume: 214.375
Hydrophobic surface: 335.97	Hydrophilic surface: 112.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.