MMsINC Database Search


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MMsINC code: MMs02900537

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(CCO)c1ccccc1C=O

InChI:

InChI=1/C9H10O3/c10-5-6-12-9-4-2-1-3-8(9)7-11/h1-4,7,10H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7572 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.23883	SlogP: 0.8702	Reactive groups: 1

Topological Properties
Globularity: 0.0345146	Sterimol/B1: 2.63645	Sterimol/B2: 2.68006	Sterimol/B3: 3.49914
Sterimol/B4: 5.73037	Sterimol/L: 11.338

Surface and Volume Properties
Accessible surface: 369.399	Positive charged surface: 247.441	Negative charged surface: 121.958	Volume: 159.75
Hydrophobic surface: 254.649	Hydrophilic surface: 114.75

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.