MMsINC Database Search


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MMsINC code: MMs02672590

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

O(CC)c1cc(O)ccc1OC

InChI:

InChI=1/C9H12O3/c1-3-12-9-6-7(10)4-5-8(9)11-2/h4-6,10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4355 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -1.4509	SlogP: 1.7995	Reactive groups: 0

Topological Properties
Globularity: 0.0359471	Sterimol/B1: 2.39919	Sterimol/B2: 2.44701	Sterimol/B3: 4.02373
Sterimol/B4: 6.36011	Sterimol/L: 10.8162

Surface and Volume Properties
Accessible surface: 381.636	Positive charged surface: 280.68	Negative charged surface: 100.956	Volume: 165.75
Hydrophobic surface: 291.5	Hydrophilic surface: 90.136

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.