MMsINC Database Search


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MMsINC code: MMs03400100

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

Oc1cc(cc(O)c1C1C=CC(CC1C(C)=C)C)CCCCC

InChI:

InChI=1/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)17-10-9-15(4)11-18(17)14(2)3/h9-10,12-13,15,17-18,22-23H,2,5-8,11H2,1,3-4H3/t15-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.81 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -6.5093	SlogP: 5.70237	Reactive groups: 0

Topological Properties
Globularity: 0.11916	Sterimol/B1: 2.82452	Sterimol/B2: 4.18266	Sterimol/B3: 5.36941
Sterimol/B4: 5.65329	Sterimol/L: 16.9247

Surface and Volume Properties
Accessible surface: 586.32	Positive charged surface: 441.922	Negative charged surface: 144.398	Volume: 340
Hydrophobic surface: 462.484	Hydrophilic surface: 123.836

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.