MMsINC Database Search


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MMsINC code: MMs02521639

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

o1cc(C(OC)=O)c(C(OC)=O)c1-c1ccc(cc1)C

InChI:

InChI=1/C15H14O5/c1-9-4-6-10(7-5-9)13-12(15(17)19-3)11(8-20-13)14(16)18-2/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2794 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -4.61609	SlogP: 2.82822	Reactive groups: 0

Topological Properties
Globularity: 0.0193505	Sterimol/B1: 2.96107	Sterimol/B2: 3.11111	Sterimol/B3: 4.46544
Sterimol/B4: 5.6348	Sterimol/L: 15.9143

Surface and Volume Properties
Accessible surface: 511.542	Positive charged surface: 323.347	Negative charged surface: 188.195	Volume: 257.625
Hydrophobic surface: 439.207	Hydrophilic surface: 72.335

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.