MMsINC Database Search


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MMsINC code: MMs02283647

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(=O)c1ccccc1C)CCc1ccccc1

InChI:

InChI=1/C16H16O2/c1-13-7-5-6-10-15(13)16(17)18-12-11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1442 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.0699	SlogP: 3.39449	Reactive groups: 0

Topological Properties
Globularity: 0.0515116	Sterimol/B1: 2.03078	Sterimol/B2: 3.54109	Sterimol/B3: 3.76207
Sterimol/B4: 6.7491	Sterimol/L: 16.3365

Surface and Volume Properties
Accessible surface: 499.056	Positive charged surface: 297.983	Negative charged surface: 201.073	Volume: 250.25
Hydrophobic surface: 473.185	Hydrophilic surface: 25.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.