MMsINC Database Search


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MMsINC code: MMs02154390

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

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

InChI:

InChI=1/C11H12O4/c1-3-10(13)9-5-4-8(6-11(9)14)15-7(2)12/h4-6,14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4673 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.89049	SlogP: 1.9102	Reactive groups: 0

Topological Properties
Globularity: 0.0292619	Sterimol/B1: 2.851	Sterimol/B2: 2.89859	Sterimol/B3: 3.65018
Sterimol/B4: 4.51567	Sterimol/L: 14.2938

Surface and Volume Properties
Accessible surface: 424.965	Positive charged surface: 265.971	Negative charged surface: 158.995	Volume: 196.5
Hydrophobic surface: 291.431	Hydrophilic surface: 133.534

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.