MMsINC Database Search


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MMsINC code: MMs02327642

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(CC=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1707 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.51819	SlogP: 1.2729	Reactive groups: 1

Topological Properties
Globularity: 0.0239658	Sterimol/B1: 2.28534	Sterimol/B2: 2.40682	Sterimol/B3: 2.56912
Sterimol/B4: 5.0256	Sterimol/L: 13.2808

Surface and Volume Properties
Accessible surface: 372.573	Positive charged surface: 251.854	Negative charged surface: 120.719	Volume: 161.25
Hydrophobic surface: 286.338	Hydrophilic surface: 86.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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.