MMsINC Database Search


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MMsINC code: MMs03277279

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(CC)c1cc(O)c(cc1)C(OC)=O

InChI:

InChI=1/C10H12O4/c1-3-14-7-4-5-8(9(11)6-7)10(12)13-2/h4-6,11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9488 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.78225	SlogP: 1.5775	Reactive groups: 0

Topological Properties
Globularity: 0.0175284	Sterimol/B1: 2.41326	Sterimol/B2: 2.4165	Sterimol/B3: 3.27195
Sterimol/B4: 4.7756	Sterimol/L: 13.8664

Surface and Volume Properties
Accessible surface: 415.314	Positive charged surface: 298.593	Negative charged surface: 116.721	Volume: 186.375
Hydrophobic surface: 305.788	Hydrophilic surface: 109.526

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.