MMsINC Database Search


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MMsINC code: MMs00014380

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1CCC(c2ccccc2)(c2ccccc2)C1=O

InChI:

InChI=1/C16H14O2/c17-15-16(11-12-18-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7432 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.69571	SlogP: 2.9196	Reactive groups: 0

Topological Properties
Globularity: 0.209834	Sterimol/B1: 3.47443	Sterimol/B2: 3.91595	Sterimol/B3: 4.33408
Sterimol/B4: 6.52224	Sterimol/L: 12.2073

Surface and Volume Properties
Accessible surface: 436.355	Positive charged surface: 248.351	Negative charged surface: 188.004	Volume: 237.875
Hydrophobic surface: 389.047	Hydrophilic surface: 47.308

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.