MMsINC Database Search


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MMsINC code: MMs00005921

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C(=O)c1ccc(cc1)C(O)C)C

InChI:

InChI=1/C10H12O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7,11H,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5383 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.86484	SlogP: 1.622	Reactive groups: 0

Topological Properties
Globularity: 0.0507464	Sterimol/B1: 2.15932	Sterimol/B2: 3.24038	Sterimol/B3: 4.05176
Sterimol/B4: 4.14928	Sterimol/L: 13.0359

Surface and Volume Properties
Accessible surface: 394.214	Positive charged surface: 268.833	Negative charged surface: 125.38	Volume: 178.625
Hydrophobic surface: 287.279	Hydrophilic surface: 106.935

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.