MMsINC Database Search


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MMsINC code: MMs03080748

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O(C)c1cc(O)c(cc1)C(=O)\C=C\c1cc(O)c(O)cc1

InChI:

InChI=1/C16H14O5/c1-21-11-4-5-12(15(19)9-11)13(17)6-2-10-3-7-14(18)16(20)8-10/h2-9,18-20H,1H3/b6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4178 kcal/mol

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

Topological Properties
Globularity: 0.00564006	Sterimol/B1: 2.28762	Sterimol/B2: 2.37413	Sterimol/B3: 2.37575
Sterimol/B4: 7.04354	Sterimol/L: 16.7612

Surface and Volume Properties
Accessible surface: 527.504	Positive charged surface: 321.986	Negative charged surface: 205.518	Volume: 263.375
Hydrophobic surface: 348	Hydrophilic surface: 179.504

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.