MMsINC Database Search


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MMsINC code: MMs01084618

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O(CC(=O)c1c(O)cc(O)cc1O)c1ccc(cc1)C

InChI:

InChI=1/C15H14O5/c1-9-2-4-11(5-3-9)20-8-14(19)15-12(17)6-10(16)7-13(15)18/h2-7,16-18H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4066 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -2.92258	SlogP: 2.37352	Reactive groups: 0

Topological Properties
Globularity: 0.00915594	Sterimol/B1: 2.26097	Sterimol/B2: 2.5015	Sterimol/B3: 3.3161
Sterimol/B4: 5.16988	Sterimol/L: 16.3887

Surface and Volume Properties
Accessible surface: 503.987	Positive charged surface: 302.006	Negative charged surface: 201.981	Volume: 251.375
Hydrophobic surface: 341.051	Hydrophilic surface: 162.936

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.