MMsINC Database Search


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MMsINC code: MMs02326194

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

O(C(=O)c1ccccc1C(OCCCC)=O)CCCCC

InChI:

InChI=1/C17H24O4/c1-3-5-9-13-21-17(19)15-11-8-7-10-14(15)16(18)20-12-6-4-2/h7-8,10-11H,3-6,9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9787 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -4.75196	SlogP: 3.9905	Reactive groups: 0

Topological Properties
Globularity: 0.0247673	Sterimol/B1: 2.76684	Sterimol/B2: 3.01392	Sterimol/B3: 3.64034
Sterimol/B4: 9.55865	Sterimol/L: 18.6614

Surface and Volume Properties
Accessible surface: 619.86	Positive charged surface: 444.866	Negative charged surface: 174.994	Volume: 305.125
Hydrophobic surface: 520.329	Hydrophilic surface: 99.531

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.