MMsINC Database Search


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MMsINC code: MMs00020322

Type: Neutral
Formula: C₁₄H₂₀O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(OCC)=O

InChI:

InChI=1/C14H20O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h8-9H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0338 kcal/mol

Physical Properties
Molecular Weight: 268.309 g/mol	logS: -2.18835	SlogP: 2.20807	Reactive groups: 1

Topological Properties
Globularity: 0.042656	Sterimol/B1: 2.10381	Sterimol/B2: 4.26927	Sterimol/B3: 5.92947
Sterimol/B4: 5.92985	Sterimol/L: 17.0725

Surface and Volume Properties
Accessible surface: 540.618	Positive charged surface: 443.409	Negative charged surface: 97.2083	Volume: 264.75
Hydrophobic surface: 458.411	Hydrophilic surface: 82.207

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.