MMsINC Database Search


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MMsINC code: MMs03130694

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O=C1C=C(CCC1C(=O)C)C

InChI:

InChI=1/C9H12O2/c1-6-3-4-8(7(2)10)9(11)5-6/h5,8H,3-4H2,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2421 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.39928	SlogP: 1.5008	Reactive groups: 1

Topological Properties
Globularity: 0.219631	Sterimol/B1: 2.84826	Sterimol/B2: 2.94775	Sterimol/B3: 4.26477
Sterimol/B4: 5.09926	Sterimol/L: 10.2872

Surface and Volume Properties
Accessible surface: 342.526	Positive charged surface: 208.742	Negative charged surface: 133.785	Volume: 155.875
Hydrophobic surface: 272.572	Hydrophilic surface: 69.954

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.