MMsINC Database Search


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MMsINC code: MMs00265859

Type: Neutral
Formula: C₁₃H₁₄O₅

SMILES:

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

InChI:

InChI=1/C13H14O5/c1-8-12(13(15)17-6-5-16-2)10-7-9(14)3-4-11(10)18-8/h3-4,7,14H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7623 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -3.30602	SlogP: 2.25002	Reactive groups: 0

Topological Properties
Globularity: 0.10452	Sterimol/B1: 2.40645	Sterimol/B2: 3.85461	Sterimol/B3: 3.98223
Sterimol/B4: 8.04406	Sterimol/L: 14.3827

Surface and Volume Properties
Accessible surface: 499.151	Positive charged surface: 333.138	Negative charged surface: 160.478	Volume: 233.375
Hydrophobic surface: 397.569	Hydrophilic surface: 101.582

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.