MMsINC Database Search


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MMsINC code: MMs01724771

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

O(CC(O)CO)c1ccccc1C

InChI:

InChI=1/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3285 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -1.19065	SlogP: 0.72702	Reactive groups: 0

Topological Properties
Globularity: 0.0467104	Sterimol/B1: 1.969	Sterimol/B2: 2.5277	Sterimol/B3: 3.34909
Sterimol/B4: 6.82106	Sterimol/L: 13.1022

Surface and Volume Properties
Accessible surface: 406.424	Positive charged surface: 272.54	Negative charged surface: 133.884	Volume: 183.375
Hydrophobic surface: 309.651	Hydrophilic surface: 96.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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.