MMsINC Database Search


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MMsINC code: MMs03506963

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

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

InChI:

InChI=1/C10H14O3/c1-8(11)10(12)7-13-9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8342 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -1.35739	SlogP: 0.8071	Reactive groups: 0

Topological Properties
Globularity: 0.0560561	Sterimol/B1: 3.12942	Sterimol/B2: 3.22888	Sterimol/B3: 3.71725
Sterimol/B4: 3.97621	Sterimol/L: 13.5425

Surface and Volume Properties
Accessible surface: 402.723	Positive charged surface: 254.741	Negative charged surface: 147.982	Volume: 184.5
Hydrophobic surface: 294.309	Hydrophilic surface: 108.414

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.