MMsINC Database Search


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MMsINC code: MMs03218742

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C(=O)C)CC(O)c1ccccc1

InChI:

InChI=1/C10H12O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.91 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.57143	SlogP: 1.3786	Reactive groups: 0

Topological Properties
Globularity: 0.0712577	Sterimol/B1: 3.38033	Sterimol/B2: 3.57143	Sterimol/B3: 3.57515
Sterimol/B4: 3.73132	Sterimol/L: 13.4031

Surface and Volume Properties
Accessible surface: 394.438	Positive charged surface: 231.571	Negative charged surface: 162.866	Volume: 177.5
Hydrophobic surface: 309.131	Hydrophilic surface: 85.307

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.