MMsINC Database Search


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MMsINC code: MMs03305769

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

Oc1ccc(cc1CC=C)C=O

InChI:

InChI=1/C10H10O2/c1-2-3-9-6-8(7-11)4-5-10(9)12/h2,4-7,12H,1,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6214 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -2.1872	SlogP: 1.93317	Reactive groups: 1

Topological Properties
Globularity: 0.0753047	Sterimol/B1: 2.38316	Sterimol/B2: 3.39652	Sterimol/B3: 3.51097
Sterimol/B4: 4.72135	Sterimol/L: 11.8109

Surface and Volume Properties
Accessible surface: 359.351	Positive charged surface: 220.59	Negative charged surface: 138.761	Volume: 166.125
Hydrophobic surface: 218.084	Hydrophilic surface: 141.267

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.