MMsINC Database Search


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MMsINC code: MMs00014489

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(CC)c1cc(ccc1O)C=O

InChI:

InChI=1/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(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)=42.3357 kcal/mol

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

Topological Properties
Globularity: 0.0270113	Sterimol/B1: 2.4033	Sterimol/B2: 2.42039	Sterimol/B3: 4.25929
Sterimol/B4: 4.93854	Sterimol/L: 11.2363

Surface and Volume Properties
Accessible surface: 365.065	Positive charged surface: 241.529	Negative charged surface: 123.536	Volume: 159.5
Hydrophobic surface: 226.368	Hydrophilic surface: 138.697

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.