MMsINC Database Search


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MMsINC code: MMs02309032

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

O(CC=C)c1c(cc(cc1CCC)C)CCC

InChI:

InChI=1/C16H24O/c1-5-8-14-11-13(4)12-15(9-6-2)16(14)17-10-7-3/h7,11-12H,3,5-6,8-10H2,1-2,4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6881 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -4.78723	SlogP: 4.46476	Reactive groups: 0

Topological Properties
Globularity: 0.108213	Sterimol/B1: 2.44484	Sterimol/B2: 3.9394	Sterimol/B3: 6.44689
Sterimol/B4: 6.51952	Sterimol/L: 13.0726

Surface and Volume Properties
Accessible surface: 514.255	Positive charged surface: 346.2	Negative charged surface: 168.055	Volume: 273.25
Hydrophobic surface: 417.367	Hydrophilic surface: 96.888

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.