MMsINC Database Search


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MMsINC code: MMs03022165

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

Oc1cc(ccc1O)C(O)CC

InChI:

InChI=1/C9H12O3/c1-2-7(10)6-3-4-8(11)9(12)5-6/h3-5,7,10-12H,2H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6876 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -0.96098	SlogP: 1.6367	Reactive groups: 0

Topological Properties
Globularity: 0.0694894	Sterimol/B1: 2.49109	Sterimol/B2: 3.44568	Sterimol/B3: 3.5312
Sterimol/B4: 4.29172	Sterimol/L: 11.7181

Surface and Volume Properties
Accessible surface: 364.429	Positive charged surface: 235.563	Negative charged surface: 128.866	Volume: 163.875
Hydrophobic surface: 207.915	Hydrophilic surface: 156.514

Pharmacophoric Properties
Hydrogen bond donors: 3	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.