MMsINC Database Search


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MMsINC code: MMs00630135

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1c2c(ccc(OCc3ccccc3OC)c2C)C(C)=C(CC)C1=O

InChI:

InChI=1/C21H22O4/c1-5-16-13(2)17-10-11-18(14(3)20(17)25-21(16)22)24-12-15-8-6-7-9-19(15)23-4/h6-11H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.717 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -5.6627	SlogP: 4.95152	Reactive groups: 0

Topological Properties
Globularity: 0.0161133	Sterimol/B1: 2.07198	Sterimol/B2: 3.75349	Sterimol/B3: 5.02019
Sterimol/B4: 5.09858	Sterimol/L: 18.2664

Surface and Volume Properties
Accessible surface: 603.563	Positive charged surface: 395.375	Negative charged surface: 208.188	Volume: 335.375
Hydrophobic surface: 527.38	Hydrophilic surface: 76.183

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.