MMsINC Database Search


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MMsINC code: MMs02312811

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(C)c1cc(ccc1OC)CC(OCCCC)=O

InChI:

InChI=1/C14H20O4/c1-4-5-8-18-14(15)10-11-6-7-12(16-2)13(9-11)17-3/h6-7,9H,4-5,8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.171 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.97304	SlogP: 2.58957	Reactive groups: 1

Topological Properties
Globularity: 0.0488767	Sterimol/B1: 2.76296	Sterimol/B2: 3.85228	Sterimol/B3: 4.09242
Sterimol/B4: 5.63743	Sterimol/L: 17.502

Surface and Volume Properties
Accessible surface: 533.346	Positive charged surface: 424.518	Negative charged surface: 108.828	Volume: 258
Hydrophobic surface: 460.268	Hydrophilic surface: 73.078

Pharmacophoric Properties
Hydrogen bond donors: 0	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.