MMsINC Database Search


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MMsINC code: MMs02317278

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O(CC=C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C12H16O/c1-5-6-13-12-10(3)7-9(2)8-11(12)4/h5,7-8H,1,6H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.613 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.72635	SlogP: 3.17666	Reactive groups: 0

Topological Properties
Globularity: 0.0573746	Sterimol/B1: 2.31349	Sterimol/B2: 3.11484	Sterimol/B3: 4.3956
Sterimol/B4: 5.07849	Sterimol/L: 13.2967

Surface and Volume Properties
Accessible surface: 417.191	Positive charged surface: 258.414	Negative charged surface: 158.777	Volume: 203.375
Hydrophobic surface: 357.501	Hydrophilic surface: 59.69

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.