MMsINC Database Search


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MMsINC code: MMs02348898

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(CCC(C)C)c1ccccc1

InChI:

InChI=1/C12H16O/c1-10(2)8-9-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7437 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.44458	SlogP: 3.3055	Reactive groups: 0

Topological Properties
Globularity: 0.0422442	Sterimol/B1: 2.4068	Sterimol/B2: 3.25622	Sterimol/B3: 3.59705
Sterimol/B4: 4.50916	Sterimol/L: 13.7503

Surface and Volume Properties
Accessible surface: 409.97	Positive charged surface: 259.216	Negative charged surface: 150.754	Volume: 199.25
Hydrophobic surface: 338.344	Hydrophilic surface: 71.626

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.