MMsINC Database Search


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MMsINC code: MMs02120590

Type: Neutral
Formula: C₂₂H₂₆O₆

SMILES:

O(CCCCCCOc1ccc(cc1)C(OC)=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H26O6/c1-25-21(23)17-7-11-19(12-8-17)27-15-5-3-4-6-16-28-20-13-9-18(10-14-20)22(24)26-2/h7-14H,3-6,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5338 kcal/mol

Physical Properties
Molecular Weight: 386.444 g/mol	logS: -4.85052	SlogP: 4.278	Reactive groups: 0

Topological Properties
Globularity: 0.00467487	Sterimol/B1: 2.37541	Sterimol/B2: 2.37816	Sterimol/B3: 3.24791
Sterimol/B4: 6.06277	Sterimol/L: 26.5894

Surface and Volume Properties
Accessible surface: 745.747	Positive charged surface: 536.273	Negative charged surface: 209.474	Volume: 384.375
Hydrophobic surface: 648.591	Hydrophilic surface: 97.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.