MMsINC Database Search


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MMsINC code: MMs00776203

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)CCC

InChI:

InChI=1/C12H14O3/c1-2-3-10(13)9-4-5-11-12(8-9)15-7-6-14-11/h4-5,8H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6279 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.66374	SlogP: 2.4406	Reactive groups: 0

Topological Properties
Globularity: 0.0237989	Sterimol/B1: 2.87264	Sterimol/B2: 2.91956	Sterimol/B3: 3.93037
Sterimol/B4: 4.00015	Sterimol/L: 14.7874

Surface and Volume Properties
Accessible surface: 432.383	Positive charged surface: 309.754	Negative charged surface: 122.629	Volume: 204.875
Hydrophobic surface: 356.223	Hydrophilic surface: 76.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.