MMsINC Database Search


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MMsINC code: MMs03481380

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

Oc1ccc(cc1)C(O)C(OC)=O

InChI:

InChI=1/C9H10O4/c1-13-9(12)8(11)6-2-4-7(10)5-3-6/h2-5,8,10-11H,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8124 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.20212	SlogP: 0.6941	Reactive groups: 0

Topological Properties
Globularity: 0.172865	Sterimol/B1: 2.56881	Sterimol/B2: 2.57968	Sterimol/B3: 4.32589
Sterimol/B4: 5.40336	Sterimol/L: 11.8879

Surface and Volume Properties
Accessible surface: 376.304	Positive charged surface: 244.244	Negative charged surface: 132.06	Volume: 166.75
Hydrophobic surface: 247.98	Hydrophilic surface: 128.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.