MMsINC Database Search


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MMsINC code: MMs00597396

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

O1c2cc(OC(C(OC)=O)C)ccc2C=CC1=O

InChI:

InChI=1/C13H12O5/c1-8(13(15)16-2)17-10-5-3-9-4-6-12(14)18-11(9)7-10/h3-8H,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9375 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -3.55676	SlogP: 1.5591	Reactive groups: 0

Topological Properties
Globularity: 0.0537795	Sterimol/B1: 2.24467	Sterimol/B2: 3.89879	Sterimol/B3: 4.80692
Sterimol/B4: 5.36446	Sterimol/L: 15.0964

Surface and Volume Properties
Accessible surface: 462.89	Positive charged surface: 283.421	Negative charged surface: 179.469	Volume: 224.375
Hydrophobic surface: 331.943	Hydrophilic surface: 130.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.