MMsINC Database Search


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MMsINC code: MMs02673153

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(Cc1ccccc1)C(=O)CO

InChI:

InChI=1/C9H10O3/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5,10H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3767 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.56407	SlogP: 0.9885	Reactive groups: 1

Topological Properties
Globularity: 0.0833934	Sterimol/B1: 2.256	Sterimol/B2: 3.61744	Sterimol/B3: 3.6185
Sterimol/B4: 3.82781	Sterimol/L: 13.0929

Surface and Volume Properties
Accessible surface: 379.281	Positive charged surface: 233.678	Negative charged surface: 145.603	Volume: 163.875
Hydrophobic surface: 276.726	Hydrophilic surface: 102.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.