MMsINC Database Search


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MMsINC code: MMs02245047

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=CC(Cc1ccc(cc1)CC)C

InChI:

InChI=1/C12H16O/c1-3-11-4-6-12(7-5-11)8-10(2)9-13/h4-7,9-10H,3,8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2571 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.52529	SlogP: 2.62644	Reactive groups: 1

Topological Properties
Globularity: 0.0768697	Sterimol/B1: 2.6877	Sterimol/B2: 3.54093	Sterimol/B3: 3.61085
Sterimol/B4: 3.78107	Sterimol/L: 13.6561

Surface and Volume Properties
Accessible surface: 408.912	Positive charged surface: 262.058	Negative charged surface: 146.854	Volume: 197.25
Hydrophobic surface: 309.335	Hydrophilic surface: 99.577

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

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.