MMsINC Database Search


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MMsINC code: MMs02251248

Type: Neutral
Formula: C₂₂H₂₈O₄

SMILES:

O(C)c1cc(ccc1OC)CC(\C(=C/c1cc(OC)c(OC)cc1)\C)C

InChI:

InChI=1/C22H28O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-11,13-14,16H,12H2,1-6H3/b15-11+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.966 kcal/mol

Physical Properties
Molecular Weight: 356.462 g/mol	logS: -5.87649	SlogP: 5.00307	Reactive groups: 0

Topological Properties
Globularity: 0.0251255	Sterimol/B1: 2.28981	Sterimol/B2: 2.40481	Sterimol/B3: 4.07252
Sterimol/B4: 7.86259	Sterimol/L: 20.5159

Surface and Volume Properties
Accessible surface: 665.055	Positive charged surface: 525.868	Negative charged surface: 139.187	Volume: 370.125
Hydrophobic surface: 613.237	Hydrophilic surface: 51.818

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.