MMsINC Database Search


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MMsINC code: MMs00844746

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

o1c2c(cccc2)c(CO)c1C(OCC)=O

InChI:

InChI=1/C12H12O4/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6,13H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7658 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -3.46309	SlogP: 2.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0231207	Sterimol/B1: 2.5134	Sterimol/B2: 2.77985	Sterimol/B3: 3.51574
Sterimol/B4: 6.52614	Sterimol/L: 14.277

Surface and Volume Properties
Accessible surface: 441.947	Positive charged surface: 289.582	Negative charged surface: 147.239	Volume: 208.25
Hydrophobic surface: 313.961	Hydrophilic surface: 127.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.