MMsINC Database Search


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MMsINC code: MMs02248802

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O(C)C1(OC)CCCCC1OC(=O)c1ccccc1

InChI:

InChI=1/C15H20O4/c1-17-15(18-2)11-7-6-10-13(15)19-14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6117 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -3.06377	SlogP: 2.7751	Reactive groups: 0

Topological Properties
Globularity: 0.1135	Sterimol/B1: 2.18875	Sterimol/B2: 2.2059	Sterimol/B3: 4.99496
Sterimol/B4: 7.04425	Sterimol/L: 14.1619

Surface and Volume Properties
Accessible surface: 482.185	Positive charged surface: 340.936	Negative charged surface: 141.249	Volume: 264.5
Hydrophobic surface: 444.406	Hydrophilic surface: 37.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.