MMsINC Database Search


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MMsINC code: MMs03504484

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O1C(C)C(O)c2c(C1=O)c(O)ccc2

InChI:

InChI=1/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0559 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.65173	SlogP: 1.08	Reactive groups: 0

Topological Properties
Globularity: 0.198555	Sterimol/B1: 2.07	Sterimol/B2: 3.98066	Sterimol/B3: 4.68927
Sterimol/B4: 4.80647	Sterimol/L: 9.98694

Surface and Volume Properties
Accessible surface: 360.353	Positive charged surface: 215.581	Negative charged surface: 144.772	Volume: 171.75
Hydrophobic surface: 200.006	Hydrophilic surface: 160.347

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

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.