MMsINC Database Search


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MMsINC code: MMs03128948

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(C)c1cc(ccc1O)C(OCCCCCC)=O

InChI:

InChI=1/C14H20O4/c1-3-4-5-6-9-18-14(16)11-7-8-12(15)13(10-11)17-2/h7-8,10,15H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3372 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -3.52968	SlogP: 3.1379	Reactive groups: 0

Topological Properties
Globularity: 0.0136972	Sterimol/B1: 2.41612	Sterimol/B2: 2.42376	Sterimol/B3: 4.30302
Sterimol/B4: 4.41023	Sterimol/L: 18.2852

Surface and Volume Properties
Accessible surface: 539.088	Positive charged surface: 403.183	Negative charged surface: 135.904	Volume: 258.625
Hydrophobic surface: 419.02	Hydrophilic surface: 120.068

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.