MMsINC Database Search


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MMsINC code: MMs01819158

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

Oc1ccc(cc1)C(OCC(OCCCC)=O)=O

InChI:

InChI=1/C13H16O5/c1-2-3-8-17-12(15)9-18-13(16)10-4-6-11(14)7-5-10/h4-7,14H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4457 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -2.85703	SlogP: 1.8923	Reactive groups: 1

Topological Properties
Globularity: 0.010329	Sterimol/B1: 2.39546	Sterimol/B2: 2.44024	Sterimol/B3: 4.03534
Sterimol/B4: 4.16945	Sterimol/L: 18.7326

Surface and Volume Properties
Accessible surface: 516.515	Positive charged surface: 338.931	Negative charged surface: 177.585	Volume: 240.625
Hydrophobic surface: 363.527	Hydrophilic surface: 152.988

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.