MMsINC Database Search


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MMsINC code: MMs02378170

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O1c2cc(OC)ccc2C=C(C1(O)C(C=C)(C)C)c1ccccc1

InChI:

InChI=1/C21H22O3/c1-5-20(2,3)21(22)18(15-9-7-6-8-10-15)13-16-11-12-17(23-4)14-19(16)24-21/h5-14,22H,1H2,2-4H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.743 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -4.83991	SlogP: 4.529	Reactive groups: 0

Topological Properties
Globularity: 0.125346	Sterimol/B1: 2.21961	Sterimol/B2: 3.54872	Sterimol/B3: 3.94743
Sterimol/B4: 7.19935	Sterimol/L: 16.3377

Surface and Volume Properties
Accessible surface: 544.924	Positive charged surface: 345.497	Negative charged surface: 199.427	Volume: 322.75
Hydrophobic surface: 442.248	Hydrophilic surface: 102.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.