MMsINC Database Search


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MMsINC code: MMs00021097

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1cc(ccc1O)CCC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8532 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.32897	SlogP: 1.92237	Reactive groups: 1

Topological Properties
Globularity: 0.0721436	Sterimol/B1: 2.13828	Sterimol/B2: 3.9139	Sterimol/B3: 4.27606
Sterimol/B4: 5.12338	Sterimol/L: 13.0144

Surface and Volume Properties
Accessible surface: 423.879	Positive charged surface: 294.378	Negative charged surface: 129.501	Volume: 196
Hydrophobic surface: 329.254	Hydrophilic surface: 94.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.