MMsINC Database Search


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MMsINC code: MMs02824189

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

Oc1ccccc1C(OCOC)=O

InChI:

InChI=1/C9H10O4/c1-12-6-13-9(11)7-4-2-3-5-8(7)10/h2-5,10H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.47 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.2528	SlogP: 1.1529	Reactive groups: 0

Topological Properties
Globularity: 0.0783571	Sterimol/B1: 2.45603	Sterimol/B2: 3.61773	Sterimol/B3: 3.97515
Sterimol/B4: 4.77388	Sterimol/L: 12.0239

Surface and Volume Properties
Accessible surface: 385.492	Positive charged surface: 266.893	Negative charged surface: 118.599	Volume: 169.625
Hydrophobic surface: 285.548	Hydrophilic surface: 99.944

Pharmacophoric Properties
Hydrogen bond donors: 1	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.