MMsINC Database Search


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MMsINC code: MMs02216784

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

o1c2c(cc(OC(=O)C)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C13H12O5/c1-7-12(13(15)16-3)10-6-9(18-8(2)14)4-5-11(10)17-7/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7519 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -3.87885	SlogP: 2.45312	Reactive groups: 0

Topological Properties
Globularity: 0.0466834	Sterimol/B1: 2.7815	Sterimol/B2: 3.43468	Sterimol/B3: 3.78458
Sterimol/B4: 6.74954	Sterimol/L: 13.1415

Surface and Volume Properties
Accessible surface: 482.446	Positive charged surface: 289.324	Negative charged surface: 187.255	Volume: 227.625
Hydrophobic surface: 391.73	Hydrophilic surface: 90.716

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.