MMsINC Database Search


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MMsINC code: MMs03296667

Type: Neutral
Formula: C₂₁H₃₂O

SMILES:

Oc1cc(ccc1)CCCCCCC\C=C\C\C=C\CCC

InChI:

InChI=1/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h4-5,7-8,15,17-19,22H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7273 kcal/mol

Physical Properties
Molecular Weight: 300.486 g/mol	logS: -7.95494	SlogP: 6.57787	Reactive groups: 0

Topological Properties
Globularity: 0.0260693	Sterimol/B1: 2.33444	Sterimol/B2: 3.01601	Sterimol/B3: 3.66633
Sterimol/B4: 7.96448	Sterimol/L: 21.9841

Surface and Volume Properties
Accessible surface: 699.408	Positive charged surface: 513.974	Negative charged surface: 185.434	Volume: 353.5
Hydrophobic surface: 588.606	Hydrophilic surface: 110.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.