MMsINC Database Search


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MMsINC code: MMs00382282

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(C(=O)C)c1ccc(OCCCCCC)cc1

InChI:

InChI=1/C14H20O3/c1-3-4-5-6-11-16-13-7-9-14(10-8-13)17-12(2)15/h7-10H,3-6,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.857 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.86342	SlogP: 3.571	Reactive groups: 0

Topological Properties
Globularity: 0.0189341	Sterimol/B1: 2.8559	Sterimol/B2: 3.03917	Sterimol/B3: 3.35311
Sterimol/B4: 4.3943	Sterimol/L: 18.9829

Surface and Volume Properties
Accessible surface: 527.534	Positive charged surface: 365.643	Negative charged surface: 161.891	Volume: 252.375
Hydrophobic surface: 455.158	Hydrophilic surface: 72.376

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.