MMsINC Database Search


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MMsINC code: MMs03524778

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(CC(O)C(O)C)c1ccccc1C

InChI:

InChI=1/C11H16O3/c1-8-5-3-4-6-11(8)14-7-10(13)9(2)12/h3-6,9-10,12-13H,7H2,1-2H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7518 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.51786	SlogP: 1.11552	Reactive groups: 0

Topological Properties
Globularity: 0.0592666	Sterimol/B1: 1.97802	Sterimol/B2: 3.04729	Sterimol/B3: 3.56558
Sterimol/B4: 6.79301	Sterimol/L: 13.4751

Surface and Volume Properties
Accessible surface: 424.446	Positive charged surface: 275.556	Negative charged surface: 148.891	Volume: 203.5
Hydrophobic surface: 323.801	Hydrophilic surface: 100.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.