MMsINC Database Search


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MMsINC code: MMs00110838

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

o1c2c(cc(OC(=O)C)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C14H14O5/c1-4-17-14(16)13-8(2)18-12-6-5-10(7-11(12)13)19-9(3)15/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5666 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -4.20606	SlogP: 2.84322	Reactive groups: 0

Topological Properties
Globularity: 0.0678539	Sterimol/B1: 2.1925	Sterimol/B2: 2.35215	Sterimol/B3: 4.59872
Sterimol/B4: 7.99152	Sterimol/L: 13.5267

Surface and Volume Properties
Accessible surface: 510.424	Positive charged surface: 299.454	Negative charged surface: 206.012	Volume: 243.875
Hydrophobic surface: 400.857	Hydrophilic surface: 109.567

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.