MMsINC Database Search


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MMsINC code: MMs01334473

Type: Neutral
Formula: C₁₃H₁₂O₅

SMILES:

O1CCOC=C1C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C13H12O5/c14-11(10-4-2-1-3-5-10)8-18-13(15)12-9-16-6-7-17-12/h1-5,9H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8355 kcal/mol

Physical Properties
Molecular Weight: 248.234 g/mol	logS: -2.62664	SlogP: 1.3007	Reactive groups: 0

Topological Properties
Globularity: 0.0110435	Sterimol/B1: 2.88177	Sterimol/B2: 2.91903	Sterimol/B3: 3.53728
Sterimol/B4: 4.12944	Sterimol/L: 16.3986

Surface and Volume Properties
Accessible surface: 473.591	Positive charged surface: 282.846	Negative charged surface: 190.745	Volume: 225.625
Hydrophobic surface: 370.904	Hydrophilic surface: 102.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.