MMsINC Database Search


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MMsINC code: MMs02330587

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O1C2CCCCC2(O)c2c3c(ccc12)cccc3

InChI:

InChI=1/C16H16O2/c17-16-10-4-3-7-14(16)18-13-9-8-11-5-1-2-6-12(11)15(13)16/h1-2,5-6,8-9,14,17H,3-4,7,10H2/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3627 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -4.18892	SlogP: 3.6739	Reactive groups: 0

Topological Properties
Globularity: 0.0676699	Sterimol/B1: 2.88249	Sterimol/B2: 3.34269	Sterimol/B3: 3.68657
Sterimol/B4: 6.52373	Sterimol/L: 12.8671

Surface and Volume Properties
Accessible surface: 435.78	Positive charged surface: 269.997	Negative charged surface: 155.562	Volume: 237.125
Hydrophobic surface: 390.808	Hydrophilic surface: 44.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.