MMsINC Database Search


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MMsINC code: MMs00007069

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

O(C)c1cc(ccc1OC)CO

InChI:

InChI=1/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5465 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -1.25666	SlogP: 1.4625	Reactive groups: 0

Topological Properties
Globularity: 0.0509244	Sterimol/B1: 2.4934	Sterimol/B2: 2.73097	Sterimol/B3: 3.60981
Sterimol/B4: 6.36612	Sterimol/L: 11.6198

Surface and Volume Properties
Accessible surface: 380.877	Positive charged surface: 299.151	Negative charged surface: 81.7265	Volume: 166.625
Hydrophobic surface: 298.01	Hydrophilic surface: 82.867

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.