MMsINC Database Search


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MMsINC code: MMs02223588

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

Oc1c(C)c(O)ccc1C(=O)C(=O)CCC

InChI:

InChI=1/C12H14O4/c1-3-4-10(14)12(16)8-5-6-9(13)7(2)11(8)15/h5-6,13,15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5643 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.18206	SlogP: 1.95812	Reactive groups: 1

Topological Properties
Globularity: 0.01905	Sterimol/B1: 2.42247	Sterimol/B2: 2.55729	Sterimol/B3: 3.86415
Sterimol/B4: 4.59066	Sterimol/L: 14.5347

Surface and Volume Properties
Accessible surface: 440.007	Positive charged surface: 290.608	Negative charged surface: 149.399	Volume: 211.125
Hydrophobic surface: 285.867	Hydrophilic surface: 154.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.