MMsINC Database Search


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MMsINC code: MMs02248593

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

O(C)c1cc(ccc1OC)C(O)C

InChI:

InChI=1/C10H14O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-7,11H,1-3H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2938 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -1.58387	SlogP: 1.8526	Reactive groups: 0

Topological Properties
Globularity: 0.0850122	Sterimol/B1: 2.18827	Sterimol/B2: 3.30485	Sterimol/B3: 4.06829
Sterimol/B4: 6.27381	Sterimol/L: 12.0356

Surface and Volume Properties
Accessible surface: 399.401	Positive charged surface: 310.552	Negative charged surface: 88.8485	Volume: 185.625
Hydrophobic surface: 314.567	Hydrophilic surface: 84.834

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.