MMsINC Database Search


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MMsINC code: MMs02367956

Type: Neutral
Formula: C₂₀H₂₆O₄

SMILES:

O1CCOC12CC1CCC(OC(=O)c3ccccc3)CC1(CC2)C

InChI:

InChI=1/C20H26O4/c1-19-9-10-20(22-11-12-23-20)13-16(19)7-8-17(14-19)24-18(21)15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3751 kcal/mol

Physical Properties
Molecular Weight: 330.424 g/mol	logS: -4.43287	SlogP: 3.9454	Reactive groups: 0

Topological Properties
Globularity: 0.0992981	Sterimol/B1: 2.08183	Sterimol/B2: 3.2724	Sterimol/B3: 5.16404
Sterimol/B4: 7.32851	Sterimol/L: 17.2808

Surface and Volume Properties
Accessible surface: 573.239	Positive charged surface: 401.103	Negative charged surface: 172.136	Volume: 325.875
Hydrophobic surface: 512.052	Hydrophilic surface: 61.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.