MMsINC Database Search


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MMsINC code: MMs00005648

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

o1c2c(cc1C(OCC)=O)cccc2OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2861 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -3.74245	SlogP: 2.6181	Reactive groups: 0

Topological Properties
Globularity: 0.0134745	Sterimol/B1: 2.37497	Sterimol/B2: 2.37612	Sterimol/B3: 3.80408
Sterimol/B4: 6.17353	Sterimol/L: 13.8206

Surface and Volume Properties
Accessible surface: 449.42	Positive charged surface: 303.402	Negative charged surface: 140.606	Volume: 207
Hydrophobic surface: 361.296	Hydrophilic surface: 88.124

Pharmacophoric Properties
Hydrogen bond donors: 0	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.