MMsINC Database Search


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MMsINC code: MMs00044599

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1cc(O)c(cc1C(=O)C)CCC

InChI:

InChI=1/C11H14O3/c1-3-4-8-5-9(7(2)12)11(14)6-10(8)13/h5-6,13-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.016 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.16416	SlogP: 2.25287	Reactive groups: 0

Topological Properties
Globularity: 0.0558544	Sterimol/B1: 2.53563	Sterimol/B2: 3.16349	Sterimol/B3: 3.32398
Sterimol/B4: 5.78989	Sterimol/L: 11.9638

Surface and Volume Properties
Accessible surface: 402.619	Positive charged surface: 261.602	Negative charged surface: 141.016	Volume: 192
Hydrophobic surface: 265.192	Hydrophilic surface: 137.427

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.