MMsINC Database Search


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MMsINC code: MMs02846573

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

Oc1cc(ccc1)CC(OC)=O

InChI:

InChI=1/C9H10O3/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5,10H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2778 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.46613	SlogP: 1.10767	Reactive groups: 1

Topological Properties
Globularity: 0.0972786	Sterimol/B1: 2.15867	Sterimol/B2: 3.5555	Sterimol/B3: 3.93499
Sterimol/B4: 4.19229	Sterimol/L: 12.1181

Surface and Volume Properties
Accessible surface: 371.618	Positive charged surface: 255.398	Negative charged surface: 116.22	Volume: 161.5
Hydrophobic surface: 281.011	Hydrophilic surface: 90.607

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.