MMsINC Database Search


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MMsINC code: MMs00047227

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1c(cccc1O)CCC(=O)C

InChI:

InChI=1/C11H14O3/c1-8(12)6-7-9-4-3-5-10(13)11(9)14-2/h3-5,13H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0944 kcal/mol

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

Topological Properties
Globularity: 0.134212	Sterimol/B1: 2.72129	Sterimol/B2: 3.99053	Sterimol/B3: 4.46271
Sterimol/B4: 5.21451	Sterimol/L: 12.3632

Surface and Volume Properties
Accessible surface: 413.862	Positive charged surface: 282.145	Negative charged surface: 131.717	Volume: 195.75
Hydrophobic surface: 326.362	Hydrophilic surface: 87.5

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.