MMsINC Database Search


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MMsINC code: MMs02326495

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O(CC(C)=C)c1ccc(cc1)\C=C\C(OCCCC)=O

InChI:

InChI=1/C17H22O3/c1-4-5-12-19-17(18)11-8-15-6-9-16(10-7-15)20-13-14(2)3/h6-11H,2,4-5,12-13H2,1,3H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.062 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -3.88019	SlogP: 3.998	Reactive groups: 0

Topological Properties
Globularity: 0.00727504	Sterimol/B1: 2.37503	Sterimol/B2: 2.37573	Sterimol/B3: 2.64134
Sterimol/B4: 6.68042	Sterimol/L: 20.9776

Surface and Volume Properties
Accessible surface: 594.461	Positive charged surface: 374.219	Negative charged surface: 220.241	Volume: 292.125
Hydrophobic surface: 480.479	Hydrophilic surface: 113.982

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.