MMsINC Database Search


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MMsINC code: MMs00595650

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

o1c2c(c(C)c1C(OCC)=O)C(=O)CCC2

InChI:

InChI=1/C12H14O4/c1-3-15-12(14)11-7(2)10-8(13)5-4-6-9(10)16-11/h3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2407 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.73125	SlogP: 2.28369	Reactive groups: 0

Topological Properties
Globularity: 0.0322163	Sterimol/B1: 2.87107	Sterimol/B2: 2.96593	Sterimol/B3: 2.99406
Sterimol/B4: 5.98491	Sterimol/L: 14.2435

Surface and Volume Properties
Accessible surface: 440.038	Positive charged surface: 303.313	Negative charged surface: 136.725	Volume: 212.75
Hydrophobic surface: 335.057	Hydrophilic surface: 104.981

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.