MMsINC Database Search


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MMsINC code: MMs02309850

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(CCCCCc1ccccc1)C=O

InChI:

InChI=1/C12H16O2/c13-11-14-10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.144 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.95657	SlogP: 2.57237	Reactive groups: 0

Topological Properties
Globularity: 0.0533065	Sterimol/B1: 2.4745	Sterimol/B2: 3.61745	Sterimol/B3: 3.61844
Sterimol/B4: 3.84447	Sterimol/L: 16.1819

Surface and Volume Properties
Accessible surface: 452.061	Positive charged surface: 297.595	Negative charged surface: 154.467	Volume: 208.25
Hydrophobic surface: 365.071	Hydrophilic surface: 86.99

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.