MMsINC Database Search


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MMsINC code: MMs01744372

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

Oc1c2c(CCC2)c(cc1C(=O)C)C

InChI:

InChI=1/C12H14O2/c1-7-6-11(8(2)13)12(14)10-5-3-4-9(7)10/h6,14H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4572 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.85669	SlogP: 2.39186	Reactive groups: 0

Topological Properties
Globularity: 0.0497223	Sterimol/B1: 1.978	Sterimol/B2: 2.75452	Sterimol/B3: 2.78948
Sterimol/B4: 7.3247	Sterimol/L: 11.8234

Surface and Volume Properties
Accessible surface: 397.02	Positive charged surface: 260.264	Negative charged surface: 136.756	Volume: 195.125
Hydrophobic surface: 324.675	Hydrophilic surface: 72.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.