MMsINC Database Search


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MMsINC code: MMs00329243

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CC)c1cc(C=O)c(cc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5552 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.29288	SlogP: 2.21482	Reactive groups: 1

Topological Properties
Globularity: 0.0315984	Sterimol/B1: 2.37649	Sterimol/B2: 2.51204	Sterimol/B3: 5.48977
Sterimol/B4: 5.97163	Sterimol/L: 12.0958

Surface and Volume Properties
Accessible surface: 417.905	Positive charged surface: 301.655	Negative charged surface: 116.25	Volume: 197
Hydrophobic surface: 321.317	Hydrophilic surface: 96.588

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.