MMsINC Database Search


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MMsINC code: MMs03539430

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O1C(CCCC1=O)c1ccc(O)cc1

InChI:

InChI=1/C11H12O3/c12-9-6-4-8(5-7-9)10-2-1-3-11(13)14-10/h4-7,10,12H,1-3H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8711 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.83896	SlogP: 2.2559	Reactive groups: 0

Topological Properties
Globularity: 0.0990328	Sterimol/B1: 2.44656	Sterimol/B2: 3.27411	Sterimol/B3: 3.70831
Sterimol/B4: 4.91043	Sterimol/L: 12.5844

Surface and Volume Properties
Accessible surface: 389.38	Positive charged surface: 237.966	Negative charged surface: 151.414	Volume: 183.125
Hydrophobic surface: 278.755	Hydrophilic surface: 110.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.