MMsINC Database Search


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MMsINC code: MMs00479893

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1ccc(cc1)C(C(OC)=O)C(OC)=O

InChI:

InChI=1/C12H14O5/c1-15-9-6-4-8(5-7-9)10(11(13)16-2)12(14)17-3/h4-7,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4038 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.16119	SlogP: 1.1248	Reactive groups: 0

Topological Properties
Globularity: 0.145333	Sterimol/B1: 2.14991	Sterimol/B2: 5.00646	Sterimol/B3: 5.0074
Sterimol/B4: 5.2943	Sterimol/L: 13.6493

Surface and Volume Properties
Accessible surface: 469.715	Positive charged surface: 364.722	Negative charged surface: 104.993	Volume: 224.75
Hydrophobic surface: 401.408	Hydrophilic surface: 68.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.