MMsINC Database Search


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MMsINC code: MMs03227396

Type: Neutral
Formula: C₂₂H₃₀O

SMILES:

O=C1C=C(CCC1CCCC)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H30O/c1-2-3-7-20-14-15-21(16-22(20)23)19-12-10-18(11-13-19)17-8-5-4-6-9-17/h10-13,16-17,20H,2-9,14-15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4955 kcal/mol

Physical Properties
Molecular Weight: 310.481 g/mol	logS: -7.32851	SlogP: 6.287	Reactive groups: 1

Topological Properties
Globularity: 0.0358697	Sterimol/B1: 2.47577	Sterimol/B2: 3.4155	Sterimol/B3: 3.53023
Sterimol/B4: 5.93125	Sterimol/L: 20.682

Surface and Volume Properties
Accessible surface: 627.477	Positive charged surface: 455.654	Negative charged surface: 171.823	Volume: 344.125
Hydrophobic surface: 563.645	Hydrophilic surface: 63.832

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