MMsINC Database Search


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MMsINC code: MMs03023428

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O1C(COc2c(cccc2)C1=O)COCC

InChI:

InChI=1/C12H14O4/c1-2-14-7-9-8-15-11-6-4-3-5-10(11)12(13)16-9/h3-6,9H,2,7-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2108 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.43568	SlogP: 1.6409	Reactive groups: 0

Topological Properties
Globularity: 0.0476494	Sterimol/B1: 3.05575	Sterimol/B2: 3.2636	Sterimol/B3: 3.46179
Sterimol/B4: 4.97466	Sterimol/L: 14.7894

Surface and Volume Properties
Accessible surface: 445.363	Positive charged surface: 294.848	Negative charged surface: 150.515	Volume: 212
Hydrophobic surface: 355.31	Hydrophilic surface: 90.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.