MMsINC Database Search


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MMsINC code: MMs03750045

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O1C(O)C(OCc2ccccc2)C(OCc2ccccc2)CC1C

InChI:

InChI=1/C20H24O4/c1-15-12-18(22-13-16-8-4-2-5-9-16)19(20(21)24-15)23-14-17-10-6-3-7-11-17/h2-11,15,18-21H,12-14H2,1H3/t15-,18-,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7944 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -3.91027	SlogP: 3.8172	Reactive groups: 0

Topological Properties
Globularity: 0.0911967	Sterimol/B1: 2.21116	Sterimol/B2: 2.95108	Sterimol/B3: 5.28437
Sterimol/B4: 8.20964	Sterimol/L: 18.2914

Surface and Volume Properties
Accessible surface: 627.829	Positive charged surface: 407.026	Negative charged surface: 220.803	Volume: 333.125
Hydrophobic surface: 544.773	Hydrophilic surface: 83.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.