MMsINC Database Search


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MMsINC code: MMs03399866

Type: Neutral
Formula: C₁₇H₂₆O₄

SMILES:

O(C)c1ccc(cc1O)CCC(=O)CC(O)CCCCC

InChI:

InChI=1/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5614 kcal/mol

Physical Properties
Molecular Weight: 294.391 g/mol	logS: -3.07563	SlogP: 3.23377	Reactive groups: 1

Topological Properties
Globularity: 0.0284045	Sterimol/B1: 2.25321	Sterimol/B2: 3.38206	Sterimol/B3: 4.28649
Sterimol/B4: 4.34204	Sterimol/L: 21.8505

Surface and Volume Properties
Accessible surface: 610.481	Positive charged surface: 462.737	Negative charged surface: 147.744	Volume: 308
Hydrophobic surface: 468.459	Hydrophilic surface: 142.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.