MMsINC Database Search


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MMsINC code: MMs00094963

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

o1ccc(C(O)=O)c1COc1ccc(cc1)C

InChI:

InChI=1/C13H12O4/c1-9-2-4-10(5-3-9)17-8-12-11(13(14)15)6-7-16-12/h2-7H,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9748 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.39805	SlogP: 3.13162	Reactive groups: 0

Topological Properties
Globularity: 0.0819798	Sterimol/B1: 3.41117	Sterimol/B2: 4.05224	Sterimol/B3: 4.27069
Sterimol/B4: 4.56732	Sterimol/L: 14.3542

Surface and Volume Properties
Accessible surface: 457.36	Positive charged surface: 244.073	Negative charged surface: 213.287	Volume: 217.875
Hydrophobic surface: 345.833	Hydrophilic surface: 111.527

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00094964
ASINEX-ZINC00229868