MMsINC Database Search


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MMsINC code: MMs03309195

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

Oc1cc(O)ccc1C(=O)C1CCCCC1

InChI:

InChI=1/C13H16O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h6-9,14-15H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8234 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.82041	SlogP: 2.8608	Reactive groups: 0

Topological Properties
Globularity: 0.0928654	Sterimol/B1: 2.55193	Sterimol/B2: 3.12948	Sterimol/B3: 3.61388
Sterimol/B4: 5.86356	Sterimol/L: 13.2863

Surface and Volume Properties
Accessible surface: 426.667	Positive charged surface: 295.178	Negative charged surface: 131.489	Volume: 216.625
Hydrophobic surface: 312.032	Hydrophilic surface: 114.635

Pharmacophoric Properties
Hydrogen bond donors: 2	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.