MMsINC Database Search


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MMsINC code: MMs01730914

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C(=O)C)c1ccc(cc1OC)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.372 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.10105	SlogP: 1.8231	Reactive groups: 0

Topological Properties
Globularity: 0.0397303	Sterimol/B1: 2.8124	Sterimol/B2: 2.99474	Sterimol/B3: 3.24976
Sterimol/B4: 6.1306	Sterimol/L: 13.187

Surface and Volume Properties
Accessible surface: 424.904	Positive charged surface: 268.686	Negative charged surface: 156.218	Volume: 199.5
Hydrophobic surface: 338.435	Hydrophilic surface: 86.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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.