MMsINC Database Search


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MMsINC code: MMs01300843

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

O(CC(OC)=O)c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.826 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.48148	SlogP: 0.944	Reactive groups: 1

Topological Properties
Globularity: 0.0157284	Sterimol/B1: 2.41439	Sterimol/B2: 2.41991	Sterimol/B3: 4.01512
Sterimol/B4: 4.29063	Sterimol/L: 13.4955

Surface and Volume Properties
Accessible surface: 394.063	Positive charged surface: 265.915	Negative charged surface: 128.148	Volume: 168.625
Hydrophobic surface: 290.711	Hydrophilic surface: 103.352

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.