MMsINC Database Search


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MMsINC code: MMs02750716

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C1C=C(C)C2(CCCC2)C(=C1)C

InChI:

InChI=1/C12H16O/c1-9-7-11(13)8-10(2)12(9)5-3-4-6-12/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2474 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.89738	SlogP: 3.0221	Reactive groups: 1

Topological Properties
Globularity: 0.281251	Sterimol/B1: 2.49158	Sterimol/B2: 3.06335	Sterimol/B3: 3.77065
Sterimol/B4: 6.79215	Sterimol/L: 10.1377

Surface and Volume Properties
Accessible surface: 366.193	Positive charged surface: 219.287	Negative charged surface: 146.906	Volume: 191
Hydrophobic surface: 315.648	Hydrophilic surface: 50.545

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.