MMsINC Database Search


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MMsINC code: MMs00020851

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C(CO)c1ccccc1)C

InChI:

InChI=1/C9H12O2/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9259 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.29854	SlogP: 1.4619	Reactive groups: 0

Topological Properties
Globularity: 0.25301	Sterimol/B1: 2.47199	Sterimol/B2: 2.88028	Sterimol/B3: 4.22101
Sterimol/B4: 5.46732	Sterimol/L: 10.8485

Surface and Volume Properties
Accessible surface: 360.709	Positive charged surface: 263.648	Negative charged surface: 97.0613	Volume: 162.5
Hydrophobic surface: 314.164	Hydrophilic surface: 46.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.