MMsINC Database Search


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MMsINC code: MMs02343190

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C(=O)C(O)(C(O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H16O4/c1-20-15(18)16(19,13-10-6-3-7-11-13)14(17)12-8-4-2-5-9-12/h2-11,14,17,19H,1H3/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.2 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.12943	SlogP: 2.1878	Reactive groups: 0

Topological Properties
Globularity: 0.107363	Sterimol/B1: 2.29065	Sterimol/B2: 3.01142	Sterimol/B3: 4.41479
Sterimol/B4: 7.56605	Sterimol/L: 14.2529

Surface and Volume Properties
Accessible surface: 480.569	Positive charged surface: 277.77	Negative charged surface: 202.799	Volume: 261.75
Hydrophobic surface: 408.419	Hydrophilic surface: 72.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.