MMsINC Database Search


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MMsINC code: MMs00007637

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

Oc1cc(ccc1O)C(OCC)=O

InChI:

InChI=1/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7067 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.36992	SlogP: 1.2745	Reactive groups: 0

Topological Properties
Globularity: 0.0189073	Sterimol/B1: 2.3781	Sterimol/B2: 2.4311	Sterimol/B3: 3.49696
Sterimol/B4: 4.3573	Sterimol/L: 12.9252

Surface and Volume Properties
Accessible surface: 385.84	Positive charged surface: 247.555	Negative charged surface: 138.285	Volume: 169.875
Hydrophobic surface: 227.713	Hydrophilic surface: 158.127

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: no related molecules available.