MMsINC Database Search


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MMsINC code: MMs02901967

Type: Neutral
Formula: C₈H₁₀O₂

SMILES:

Oc1ccc(cc1)C(O)C

InChI:

InChI=1/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.262 kcal/mol

Physical Properties
Molecular Weight: 138.166 g/mol	logS: -1.12116	SlogP: 1.541	Reactive groups: 0

Topological Properties
Globularity: 0.105307	Sterimol/B1: 2.13503	Sterimol/B2: 3.5849	Sterimol/B3: 3.80476
Sterimol/B4: 3.97434	Sterimol/L: 10.6643

Surface and Volume Properties
Accessible surface: 331.648	Positive charged surface: 208.635	Negative charged surface: 123.013	Volume: 142.75
Hydrophobic surface: 211.504	Hydrophilic surface: 120.144

Pharmacophoric Properties
Hydrogen bond donors: 2	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.