MMsINC Database Search


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MMsINC code: MMs03399357

Type: Neutral
Formula: C₂₁H₂₆O₂

SMILES:

O(CCCCCC)c1ccc(cc1)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C21H26O2/c1-3-4-5-6-17-23-21-15-11-19(12-16-21)8-7-18-9-13-20(22-2)14-10-18/h7-16H,3-6,17H2,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0689 kcal/mol

Physical Properties
Molecular Weight: 310.437 g/mol	logS: -6.43446	SlogP: 5.8247	Reactive groups: 0

Topological Properties
Globularity: 0.00585265	Sterimol/B1: 2.37575	Sterimol/B2: 2.37678	Sterimol/B3: 3.791
Sterimol/B4: 5.81822	Sterimol/L: 24.0669

Surface and Volume Properties
Accessible surface: 656.763	Positive charged surface: 444.344	Negative charged surface: 212.419	Volume: 340.625
Hydrophobic surface: 617.343	Hydrophilic surface: 39.42

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.