MMsINC Database Search


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MMsINC code: MMs00044621

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

Oc1c(CCC)c(O)c(cc1C(=O)C)C(=O)C

InChI:

InChI=1/C13H16O4/c1-4-5-9-12(16)10(7(2)14)6-11(8(3)15)13(9)17/h6,16-17H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5741 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.47643	SlogP: 2.45547	Reactive groups: 0

Topological Properties
Globularity: 0.0544564	Sterimol/B1: 2.44164	Sterimol/B2: 3.19384	Sterimol/B3: 5.25141
Sterimol/B4: 5.27794	Sterimol/L: 12.0165

Surface and Volume Properties
Accessible surface: 452.879	Positive charged surface: 286.719	Negative charged surface: 166.161	Volume: 229.375
Hydrophobic surface: 296.748	Hydrophilic surface: 156.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.