MMsINC Database Search


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MMsINC code: MMs00287733

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(OCCC)cc(OCCC)c2

InChI:

InChI=1/C21H22O4/c1-3-10-23-16-12-19(24-11-4-2)21-17(22)14-18(25-20(21)13-16)15-8-6-5-7-9-15/h5-9,12-14H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0909 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -5.70721	SlogP: 4.8804	Reactive groups: 1

Topological Properties
Globularity: 0.013506	Sterimol/B1: 2.33201	Sterimol/B2: 2.37817	Sterimol/B3: 2.38043
Sterimol/B4: 12.2999	Sterimol/L: 17.0888

Surface and Volume Properties
Accessible surface: 644.822	Positive charged surface: 421.162	Negative charged surface: 223.66	Volume: 339.375
Hydrophobic surface: 555.201	Hydrophilic surface: 89.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.