MMsINC Database Search


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MMsINC code: MMs00021926

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(CCCC)c1ccccc1C(OC)=O

InChI:

InChI=1/C12H16O3/c1-3-4-9-15-11-8-6-5-7-10(11)12(13)14-2/h5-8H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.75 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.86119	SlogP: 2.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0240147	Sterimol/B1: 2.37863	Sterimol/B2: 2.38049	Sterimol/B3: 4.00033
Sterimol/B4: 6.63815	Sterimol/L: 13.8517

Surface and Volume Properties
Accessible surface: 458.449	Positive charged surface: 337.951	Negative charged surface: 120.497	Volume: 216.75
Hydrophobic surface: 399.891	Hydrophilic surface: 58.558

Pharmacophoric Properties
Hydrogen bond donors: 0	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.