MMsINC Database Search


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MMsINC code: MMs02656992

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(CC)c1ccc(cc1O)C=O

InChI:

InChI=1/C9H10O3/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-6,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3478 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.40663	SlogP: 1.6034	Reactive groups: 1

Topological Properties
Globularity: 0.022051	Sterimol/B1: 2.41339	Sterimol/B2: 2.44606	Sterimol/B3: 3.76295
Sterimol/B4: 4.45073	Sterimol/L: 12.1903

Surface and Volume Properties
Accessible surface: 365.064	Positive charged surface: 240.73	Negative charged surface: 124.335	Volume: 160.375
Hydrophobic surface: 226.321	Hydrophilic surface: 138.743

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.