MMsINC Database Search


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MMsINC code: MMs00097999

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O1CCCOc2c1cc(cc2)C(=O)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8053 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.85245	SlogP: 3.66337	Reactive groups: 0

Topological Properties
Globularity: 0.0476242	Sterimol/B1: 3.18321	Sterimol/B2: 3.59656	Sterimol/B3: 3.73066
Sterimol/B4: 5.06346	Sterimol/L: 17.3026

Surface and Volume Properties
Accessible surface: 537.631	Positive charged surface: 350.15	Negative charged surface: 187.48	Volume: 281.5
Hydrophobic surface: 485.924	Hydrophilic surface: 51.707

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.