MMsINC Database Search


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MMsINC code: MMs02392929

Type: Neutral
Formula: C₂₀H₃₀O₄

SMILES:

O(C(=O)c1cc(ccc1)C(OCCCC)=O)CC(CCCC)CC

InChI:

InChI=1/C20H30O4/c1-4-7-10-16(6-3)15-24-20(22)18-12-9-11-17(14-18)19(21)23-13-8-5-2/h9,11-12,14,16H,4-8,10,13,15H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4923 kcal/mol

Physical Properties
Molecular Weight: 334.456 g/mol	logS: -5.98417	SlogP: 5.0167	Reactive groups: 0

Topological Properties
Globularity: 0.0203508	Sterimol/B1: 2.1911	Sterimol/B2: 2.55029	Sterimol/B3: 4.16397
Sterimol/B4: 8.65523	Sterimol/L: 22.4769

Surface and Volume Properties
Accessible surface: 700.188	Positive charged surface: 491.841	Negative charged surface: 208.347	Volume: 359.125
Hydrophobic surface: 559.282	Hydrophilic surface: 140.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.