MMsINC Database Search


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MMsINC code: MMs01572982

Type: Neutral
Formula: C₂₂H₂₄O₅

SMILES:

O1CCCC1COc1ccc(cc1)C(OC(C(=O)c1ccc(cc1)C)C)=O

InChI:

InChI=1/C22H24O5/c1-15-5-7-17(8-6-15)21(23)16(2)27-22(24)18-9-11-19(12-10-18)26-14-20-4-3-13-25-20/h5-12,16,20H,3-4,13-14H2,1-2H3/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.107 kcal/mol

Physical Properties
Molecular Weight: 368.429 g/mol	logS: -5.41239	SlogP: 3.98102	Reactive groups: 0

Topological Properties
Globularity: 0.0232795	Sterimol/B1: 2.2941	Sterimol/B2: 3.58848	Sterimol/B3: 5.05383
Sterimol/B4: 5.5217	Sterimol/L: 22.4666

Surface and Volume Properties
Accessible surface: 685.746	Positive charged surface: 430.705	Negative charged surface: 255.041	Volume: 364.75
Hydrophobic surface: 584.033	Hydrophilic surface: 101.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.