MMsINC Database Search


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MMsINC code: MMs02548711

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

o1cccc1C(=O)C(C(=O)C)C(OC)=O

InChI:

InChI=1/C10H10O5/c1-6(11)8(10(13)14-2)9(12)7-4-3-5-15-7/h3-5,8H,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6234 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -1.94472	SlogP: 0.8405	Reactive groups: 0

Topological Properties
Globularity: 0.0909098	Sterimol/B1: 2.43157	Sterimol/B2: 2.95412	Sterimol/B3: 3.54169
Sterimol/B4: 6.17478	Sterimol/L: 13.0408

Surface and Volume Properties
Accessible surface: 404.397	Positive charged surface: 236.943	Negative charged surface: 167.453	Volume: 188.75
Hydrophobic surface: 311.149	Hydrophilic surface: 93.248

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02548713 OAKWOOD-ZINC04243145	MMs02548715 OAKWOOD-ZINC04243145	MMs02548712 OAKWOOD-ZINC04243145
MMs02548714 OAKWOOD-ZINC04243145