MMsINC Database Search


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MMsINC code: MMs01041329

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

O1c2cc(O)ccc2C=C(C(OC(C)C)=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9544 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -3.48123	SlogP: 1.6462	Reactive groups: 0

Topological Properties
Globularity: 0.0385723	Sterimol/B1: 2.08379	Sterimol/B2: 3.47611	Sterimol/B3: 4.36373
Sterimol/B4: 4.54894	Sterimol/L: 15.136

Surface and Volume Properties
Accessible surface: 463.076	Positive charged surface: 274.03	Negative charged surface: 189.046	Volume: 223.375
Hydrophobic surface: 282.406	Hydrophilic surface: 180.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.