MMsINC Database Search


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MMsINC code: MMs02501732

Type: Neutral
Formula: C₂₀H₂₆O₄

SMILES:

O1CCOC12CC1C(CC2)(C)C(OCc2ccccc2)CCC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8896 kcal/mol

Physical Properties
Molecular Weight: 330.424 g/mol	logS: -3.34377	SlogP: 3.7506	Reactive groups: 0

Topological Properties
Globularity: 0.12661	Sterimol/B1: 2.3127	Sterimol/B2: 4.07149	Sterimol/B3: 5.5424
Sterimol/B4: 6.51359	Sterimol/L: 15.1747

Surface and Volume Properties
Accessible surface: 564.461	Positive charged surface: 383.114	Negative charged surface: 181.347	Volume: 325.25
Hydrophobic surface: 490.578	Hydrophilic surface: 73.883

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