MMsINC Database Search


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MMsINC code: MMs00052782

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O(C(=O)c1ccccc1C#CCO)C

InChI:

InChI=1/C11H10O3/c1-14-11(13)10-7-3-2-5-9(10)6-4-8-12/h2-3,5,7,12H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8651 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.46587	SlogP: 0.817008	Reactive groups: 0

Topological Properties
Globularity: 0.0189867	Sterimol/B1: 2.03382	Sterimol/B2: 2.37585	Sterimol/B3: 2.37727
Sterimol/B4: 9.01996	Sterimol/L: 12.0255

Surface and Volume Properties
Accessible surface: 417.872	Positive charged surface: 284.745	Negative charged surface: 133.127	Volume: 189.125
Hydrophobic surface: 308.878	Hydrophilic surface: 108.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.