MMsINC Database Search


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MMsINC code: MMs02094102

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C(C(=O)C)C)c1ccccc1O

InChI:

InChI=1/C10H12O3/c1-7(11)8(2)13-10-6-4-3-5-9(10)12/h3-6,8,12H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8041 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.73923	SlogP: 1.7485	Reactive groups: 0

Topological Properties
Globularity: 0.102165	Sterimol/B1: 2.21482	Sterimol/B2: 3.51332	Sterimol/B3: 4.4624
Sterimol/B4: 4.92111	Sterimol/L: 11.9141

Surface and Volume Properties
Accessible surface: 391.842	Positive charged surface: 233.11	Negative charged surface: 158.733	Volume: 176.125
Hydrophobic surface: 279.813	Hydrophilic surface: 112.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.