MMsINC Database Search


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MMsINC code: MMs03214828

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

O=CC1(CCC(=CC1)CCC=C(C)C)CC=C

InChI:

InChI=1/C16H24O/c1-4-10-16(13-17)11-8-15(9-12-16)7-5-6-14(2)3/h4,6,8,13H,1,5,7,9-12H2,2-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4968 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -3.37716	SlogP: 4.6045	Reactive groups: 1

Topological Properties
Globularity: 0.0667317	Sterimol/B1: 2.1049	Sterimol/B2: 2.76836	Sterimol/B3: 4.59834
Sterimol/B4: 5.37345	Sterimol/L: 16.3303

Surface and Volume Properties
Accessible surface: 504.262	Positive charged surface: 342.906	Negative charged surface: 161.356	Volume: 267.125
Hydrophobic surface: 410.749	Hydrophilic surface: 93.513

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.