MMsINC Database Search


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MMsINC code: MMs03325125

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

O(C(=O)\C=C\c1ccc(cc1)C1CCC(CC1)CCCCC)C

InChI:

InChI=1/C21H30O2/c1-3-4-5-6-17-7-12-19(13-8-17)20-14-9-18(10-15-20)11-16-21(22)23-2/h9-11,14-17,19H,3-8,12-13H2,1-2H3/b16-11+/t17-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0533 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -7.79651	SlogP: 5.7269	Reactive groups: 0

Topological Properties
Globularity: 0.0456187	Sterimol/B1: 2.07764	Sterimol/B2: 3.45153	Sterimol/B3: 3.96023
Sterimol/B4: 9.5236	Sterimol/L: 17.9776

Surface and Volume Properties
Accessible surface: 637.63	Positive charged surface: 456.892	Negative charged surface: 180.738	Volume: 346.125
Hydrophobic surface: 567.764	Hydrophilic surface: 69.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.