MMsINC Database Search


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MMsINC code: MMs00883239

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O1c2cc(OCc3cc(ccc3)C)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C21H20O3/c1-14-5-4-6-15(11-14)13-23-16-9-10-18-17-7-2-3-8-19(17)21(22)24-20(18)12-16/h4-6,9-12H,2-3,7-8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6987 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -6.33895	SlogP: 5.08702	Reactive groups: 0

Topological Properties
Globularity: 0.0507873	Sterimol/B1: 2.21606	Sterimol/B2: 4.3349	Sterimol/B3: 4.54396
Sterimol/B4: 6.0317	Sterimol/L: 18.3252

Surface and Volume Properties
Accessible surface: 581.392	Positive charged surface: 361.878	Negative charged surface: 219.514	Volume: 315.75
Hydrophobic surface: 514.66	Hydrophilic surface: 66.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.