MMsINC Database Search


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MMsINC code: MMs01740438

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

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

InChI:

InChI=1/C13H12O5/c1-3-17-12(14)10-6-8-4-5-9(16-2)7-11(8)18-13(10)15/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1315 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -3.56635	SlogP: 1.5607	Reactive groups: 0

Topological Properties
Globularity: 0.0110537	Sterimol/B1: 2.463	Sterimol/B2: 2.50316	Sterimol/B3: 3.30199
Sterimol/B4: 4.57506	Sterimol/L: 16.9465

Surface and Volume Properties
Accessible surface: 470.158	Positive charged surface: 311.305	Negative charged surface: 158.852	Volume: 225.75
Hydrophobic surface: 342.252	Hydrophilic surface: 127.906

Pharmacophoric Properties
Hydrogen bond donors: 0	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.