MMsINC Database Search


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MMsINC code: MMs03399203

Type: Neutral
Formula: C₂₀H₃₂O₅

SMILES:

O(CCOCCOCC(O)=O)c1ccc(cc1)C(CCCCC)(C)C

InChI:

InChI=1/C20H32O5/c1-4-5-6-11-20(2,3)17-7-9-18(10-8-17)25-15-14-23-12-13-24-16-19(21)22/h7-10H,4-6,11-16H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.821 kcal/mol

Physical Properties
Molecular Weight: 352.471 g/mol	logS: -5.79684	SlogP: 4.0411	Reactive groups: 0

Topological Properties
Globularity: 0.0712131	Sterimol/B1: 2.91519	Sterimol/B2: 4.195	Sterimol/B3: 6.05018
Sterimol/B4: 6.42056	Sterimol/L: 20.8078

Surface and Volume Properties
Accessible surface: 718.815	Positive charged surface: 533.237	Negative charged surface: 185.578	Volume: 367.5
Hydrophobic surface: 545.609	Hydrophilic surface: 173.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03399204
PUBCHEM-ZINC05820178