MMsINC Database Search


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MMsINC code: MMs00505079

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O1C(C(C)(C)C(=O)C2(CCCCC2)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C18H22O4/c1-17(2)14(12-6-8-13(19)9-7-12)22-16(21)18(15(17)20)10-4-3-5-11-18/h6-9,14,19H,3-5,10-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.659 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.89939	SlogP: 3.6314	Reactive groups: 0

Topological Properties
Globularity: 0.152298	Sterimol/B1: 2.46006	Sterimol/B2: 3.92917	Sterimol/B3: 4.09056
Sterimol/B4: 7.06467	Sterimol/L: 12.991

Surface and Volume Properties
Accessible surface: 480.44	Positive charged surface: 302.858	Negative charged surface: 177.582	Volume: 287.5
Hydrophobic surface: 343.041	Hydrophilic surface: 137.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.