MMsINC Database Search


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MMsINC code: MMs02196464

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

O(C(CO)(CO)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.679 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -1.35739	SlogP: 0.8087	Reactive groups: 0

Topological Properties
Globularity: 0.161618	Sterimol/B1: 2.35506	Sterimol/B2: 2.98562	Sterimol/B3: 4.83065
Sterimol/B4: 4.864	Sterimol/L: 11.0704

Surface and Volume Properties
Accessible surface: 384.544	Positive charged surface: 255.879	Negative charged surface: 128.665	Volume: 179.375
Hydrophobic surface: 272.51	Hydrophilic surface: 112.034

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

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.