MMsINC Database Search


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MMsINC code: MMs03363979

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C)c1cc(ccc1O)CC(OC)=O

InChI:

InChI=1/C10H12O4/c1-13-9-5-7(3-4-8(9)11)6-10(12)14-2/h3-5,11H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5804 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.51651	SlogP: 1.11627	Reactive groups: 1

Topological Properties
Globularity: 0.0889292	Sterimol/B1: 2.19782	Sterimol/B2: 2.77672	Sterimol/B3: 3.41236
Sterimol/B4: 7.1736	Sterimol/L: 12.6973

Surface and Volume Properties
Accessible surface: 416.941	Positive charged surface: 321.073	Negative charged surface: 95.8675	Volume: 186.125
Hydrophobic surface: 320.385	Hydrophilic surface: 96.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.