MMsINC Database Search


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MMsINC code: MMs00528633

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

o1c(C)c(cc1C=O)C(OCC)=O

InChI:

InChI=1/C9H10O4/c1-3-12-9(11)8-4-7(5-10)13-6(8)2/h4-5H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9169 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -2.16489	SlogP: 1.57722	Reactive groups: 1

Topological Properties
Globularity: 0.0258927	Sterimol/B1: 2.37701	Sterimol/B2: 2.51032	Sterimol/B3: 3.86431
Sterimol/B4: 5.30891	Sterimol/L: 12.876

Surface and Volume Properties
Accessible surface: 393.903	Positive charged surface: 248.288	Negative charged surface: 145.615	Volume: 169.375
Hydrophobic surface: 261.459	Hydrophilic surface: 132.444

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.