MMsINC Database Search


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MMsINC code: MMs00006043

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O1CC1COc1ccc(OC)cc1

InChI:

InChI=1/C10H12O3/c1-11-8-2-4-9(5-3-8)12-6-10-7-13-10/h2-5,10H,6-7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.268 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.77712	SlogP: 1.4728	Reactive groups: 1

Topological Properties
Globularity: 0.0188147	Sterimol/B1: 2.29143	Sterimol/B2: 2.37248	Sterimol/B3: 2.9505
Sterimol/B4: 5.49546	Sterimol/L: 14.2299

Surface and Volume Properties
Accessible surface: 401.498	Positive charged surface: 256.66	Negative charged surface: 144.838	Volume: 178.5
Hydrophobic surface: 355.608	Hydrophilic surface: 45.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.