MMsINC Database Search


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MMsINC code: MMs02995146

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1CC(C(=O)c2c1cc(O)cc2O)c1ccc(OC)cc1

InChI:

InChI=1/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9612 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.91942	SlogP: 2.4653	Reactive groups: 0

Topological Properties
Globularity: 0.16839	Sterimol/B1: 2.28214	Sterimol/B2: 4.13021	Sterimol/B3: 4.15869
Sterimol/B4: 7.06626	Sterimol/L: 13.1058

Surface and Volume Properties
Accessible surface: 494.899	Positive charged surface: 326.174	Negative charged surface: 168.726	Volume: 256.75
Hydrophobic surface: 353.564	Hydrophilic surface: 141.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.