MMsINC Database Search


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MMsINC code: MMs02231056

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(C)c1cc(OC)c(cc1C(=O)C)C(O)=O

InChI:

InChI=1/C11H12O5/c1-6(12)7-4-8(11(13)14)10(16-3)5-9(7)15-2/h4-5H,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5686 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.76731	SlogP: 1.6046	Reactive groups: 0

Topological Properties
Globularity: 0.0278898	Sterimol/B1: 2.37816	Sterimol/B2: 2.51263	Sterimol/B3: 5.05186
Sterimol/B4: 6.61221	Sterimol/L: 11.8392

Surface and Volume Properties
Accessible surface: 428.646	Positive charged surface: 317.416	Negative charged surface: 111.23	Volume: 203.75
Hydrophobic surface: 293.887	Hydrophilic surface: 134.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02231057
NCID-ZINC01570822