MMsINC Database Search


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MMsINC code: MMs00022760

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O(C(=O)CC)c1ccc(cc1)C=O

InChI:

InChI=1/C10H10O3/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1553 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.94628	SlogP: 1.8145	Reactive groups: 1

Topological Properties
Globularity: 0.0529162	Sterimol/B1: 2.35882	Sterimol/B2: 3.46057	Sterimol/B3: 3.57839
Sterimol/B4: 3.98996	Sterimol/L: 13.5218

Surface and Volume Properties
Accessible surface: 394.873	Positive charged surface: 241.652	Negative charged surface: 153.221	Volume: 173.5
Hydrophobic surface: 274.959	Hydrophilic surface: 119.914

Pharmacophoric Properties
Hydrogen bond donors: 0	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.