MMsINC Database Search


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MMsINC code: MMs03263857

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(CCCC)c1cc(O)c(cc1)C(=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2305 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.14677	SlogP: 3.5539	Reactive groups: 0

Topological Properties
Globularity: 0.0163247	Sterimol/B1: 2.40793	Sterimol/B2: 2.45147	Sterimol/B3: 3.03427
Sterimol/B4: 5.86233	Sterimol/L: 17.5449

Surface and Volume Properties
Accessible surface: 508.048	Positive charged surface: 363.83	Negative charged surface: 144.218	Volume: 245.625
Hydrophobic surface: 388.043	Hydrophilic surface: 120.005

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.