MMsINC Database Search


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MMsINC code: MMs02312586

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1c2c(cc(CC)c(O)c2OC)C=CC1=O

InChI:

InChI=1/C12H12O4/c1-3-7-6-8-4-5-9(13)16-11(8)12(15-2)10(7)14/h4-6,14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2493 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -3.13512	SlogP: 1.89537	Reactive groups: 0

Topological Properties
Globularity: 0.0898849	Sterimol/B1: 2.20947	Sterimol/B2: 3.91529	Sterimol/B3: 3.99811
Sterimol/B4: 6.46161	Sterimol/L: 12.4901

Surface and Volume Properties
Accessible surface: 415.118	Positive charged surface: 276.504	Negative charged surface: 138.615	Volume: 205.5
Hydrophobic surface: 290.536	Hydrophilic surface: 124.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.