MMsINC Database Search


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MMsINC code: MMs00009589

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.638 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.93364	SlogP: 1.959	Reactive groups: 0

Topological Properties
Globularity: 0.0179324	Sterimol/B1: 2.39412	Sterimol/B2: 2.43113	Sterimol/B3: 3.70502
Sterimol/B4: 4.08729	Sterimol/L: 14.0747

Surface and Volume Properties
Accessible surface: 406.29	Positive charged surface: 262.033	Negative charged surface: 144.258	Volume: 180
Hydrophobic surface: 293.006	Hydrophilic surface: 113.284

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.