MMsINC Database Search


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MMsINC code: MMs02410556

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C)c1c2c(ccc1)C(C)C(=O)CC2

InChI:

InChI=1/C12H14O2/c1-8-9-4-3-5-12(14-2)10(9)6-7-11(8)13/h3-5,8H,6-7H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3186 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.0692	SlogP: 2.31397	Reactive groups: 0

Topological Properties
Globularity: 0.0898034	Sterimol/B1: 2.33019	Sterimol/B2: 3.85145	Sterimol/B3: 4.04681
Sterimol/B4: 5.41886	Sterimol/L: 11.3493

Surface and Volume Properties
Accessible surface: 387.153	Positive charged surface: 266.304	Negative charged surface: 120.849	Volume: 193.375
Hydrophobic surface: 324.603	Hydrophilic surface: 62.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.