MMsINC Database Search


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MMsINC code: MMs02314242

Type: Neutral
Formula: C₁₅H₂₀O₅

SMILES:

O1CCCC1COC(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H20O5/c1-17-13-6-5-11(8-14(13)18-2)9-15(16)20-10-12-4-3-7-19-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2779 kcal/mol

Physical Properties
Molecular Weight: 280.32 g/mol	logS: -2.62386	SlogP: 1.96847	Reactive groups: 1

Topological Properties
Globularity: 0.0513281	Sterimol/B1: 2.31918	Sterimol/B2: 2.47678	Sterimol/B3: 4.60519
Sterimol/B4: 7.16332	Sterimol/L: 17.433

Surface and Volume Properties
Accessible surface: 562.807	Positive charged surface: 453.101	Negative charged surface: 109.705	Volume: 273
Hydrophobic surface: 497.088	Hydrophilic surface: 65.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.