MMsINC Database Search


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MMsINC code: MMs02253943

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O=C1CCC(CC1)CCOC(=O)c1ccccc1

InChI:

InChI=1/C15H18O3/c16-14-8-6-12(7-9-14)10-11-18-15(17)13-4-2-1-3-5-13/h1-5,12H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.699 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -2.69228	SlogP: 2.9928	Reactive groups: 0

Topological Properties
Globularity: 0.031945	Sterimol/B1: 2.93783	Sterimol/B2: 3.31199	Sterimol/B3: 3.40351
Sterimol/B4: 4.23538	Sterimol/L: 16.7677

Surface and Volume Properties
Accessible surface: 500.678	Positive charged surface: 312.783	Negative charged surface: 187.895	Volume: 250.125
Hydrophobic surface: 415.882	Hydrophilic surface: 84.796

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.