MMsINC Database Search


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MMsINC code: MMs02091883

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O(C)c1cc(ccc1O)\C=C\C(=O)c1cc(O)ccc1O

InChI:

InChI=1/C16H14O5/c1-21-16-8-10(3-6-15(16)20)2-5-13(18)12-9-11(17)4-7-14(12)19/h2-9,17,19-20H,1H3/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9299 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.92804	SlogP: 2.7081	Reactive groups: 1

Topological Properties
Globularity: 0.00560136	Sterimol/B1: 2.3517	Sterimol/B2: 2.40308	Sterimol/B3: 2.78385
Sterimol/B4: 6.47419	Sterimol/L: 16.2126

Surface and Volume Properties
Accessible surface: 530.484	Positive charged surface: 326.953	Negative charged surface: 203.531	Volume: 266.125
Hydrophobic surface: 348.393	Hydrophilic surface: 182.091

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.