MMsINC Database Search


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MMsINC code: MMs02189845

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1CCCCOC1(C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18O3/c19-17(15-9-3-1-4-10-15)18(16-11-5-2-6-12-16)20-13-7-8-14-21-18/h1-6,9-12H,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.253 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.35131	SlogP: 3.8608	Reactive groups: 0

Topological Properties
Globularity: 0.27586	Sterimol/B1: 2.42432	Sterimol/B2: 3.61166	Sterimol/B3: 4.48887
Sterimol/B4: 8.81377	Sterimol/L: 11.7511

Surface and Volume Properties
Accessible surface: 483.034	Positive charged surface: 297.461	Negative charged surface: 185.573	Volume: 274.625
Hydrophobic surface: 458.083	Hydrophilic surface: 24.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.