MMsINC Database Search


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MMsINC code: MMs03278801

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(\C=C/C(C(O)c1ccccc1)CCC)CC

InChI:

InChI=1/C15H22O2/c1-3-8-13(11-12-17-4-2)15(16)14-9-6-5-7-10-14/h5-7,9-13,15-16H,3-4,8H2,1-2H3/b12-11-/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4333 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -2.89067	SlogP: 3.782	Reactive groups: 0

Topological Properties
Globularity: 0.2074	Sterimol/B1: 2.11677	Sterimol/B2: 2.48685	Sterimol/B3: 5.19991
Sterimol/B4: 8.3115	Sterimol/L: 13.2292

Surface and Volume Properties
Accessible surface: 505.752	Positive charged surface: 344.096	Negative charged surface: 161.655	Volume: 258.375
Hydrophobic surface: 422.252	Hydrophilic surface: 83.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.