MMsINC Database Search


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MMsINC code: MMs01727949

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

OC(=O)c1ccccc1C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3709 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.86832	SlogP: 1.9775	Reactive groups: 0

Topological Properties
Globularity: 0.0646547	Sterimol/B1: 2.78274	Sterimol/B2: 3.47269	Sterimol/B3: 3.79645
Sterimol/B4: 5.61064	Sterimol/L: 11.3165

Surface and Volume Properties
Accessible surface: 366.086	Positive charged surface: 215.861	Negative charged surface: 150.225	Volume: 170.75
Hydrophobic surface: 240.541	Hydrophilic surface: 125.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01727950
FRINTON-ZINC01841297