MMsINC Database Search


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MMsINC code: MMs02230780

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

OC1(C=CC(=O)c2c1cccc2)CC(OC)=O

InChI:

InChI=1/C13H12O4/c1-17-12(15)8-13(16)7-6-11(14)9-4-2-3-5-10(9)13/h2-7,16H,8H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5125 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -2.40556	SlogP: 1.5013	Reactive groups: 1

Topological Properties
Globularity: 0.0895902	Sterimol/B1: 2.26618	Sterimol/B2: 3.87525	Sterimol/B3: 4.26071
Sterimol/B4: 5.32637	Sterimol/L: 13.4313

Surface and Volume Properties
Accessible surface: 424.887	Positive charged surface: 265.128	Negative charged surface: 159.76	Volume: 213.875
Hydrophobic surface: 317.289	Hydrophilic surface: 107.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.