MMsINC Database Search


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MMsINC code: MMs02403925

Type: Neutral
Formula: C₂₂H₃₄O₃

SMILES:

O(CCC(C)C)c1ccc(cc1)\C=C\C(OCC(CCCC)CC)=O

InChI:

InChI=1/C22H34O3/c1-5-7-8-19(6-2)17-25-22(23)14-11-20-9-12-21(13-10-20)24-16-15-18(3)4/h9-14,18-19H,5-8,15-17H2,1-4H3/b14-11+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7987 kcal/mol

Physical Properties
Molecular Weight: 346.511 g/mol	logS: -6.67386	SlogP: 5.8843	Reactive groups: 0

Topological Properties
Globularity: 0.0185148	Sterimol/B1: 2.83061	Sterimol/B2: 3.01262	Sterimol/B3: 4.42336
Sterimol/B4: 7.60989	Sterimol/L: 23.8648

Surface and Volume Properties
Accessible surface: 721.833	Positive charged surface: 499.061	Negative charged surface: 222.772	Volume: 385.75
Hydrophobic surface: 597.492	Hydrophilic surface: 124.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.