MMsINC Database Search


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MMsINC code: MMs02267047

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1C2C(c3cc(O)c(O)cc13)COc1cc(OC)ccc12

InChI:

InChI=1/C16H14O5/c1-19-8-2-3-9-14(4-8)20-7-11-10-5-12(17)13(18)6-15(10)21-16(9)11/h2-6,11,16-18H,7H2,1H3/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9343 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.78729	SlogP: 2.8116	Reactive groups: 0

Topological Properties
Globularity: 0.0429519	Sterimol/B1: 2.36394	Sterimol/B2: 3.68523	Sterimol/B3: 4.0183
Sterimol/B4: 4.84919	Sterimol/L: 16.2828

Surface and Volume Properties
Accessible surface: 498.384	Positive charged surface: 345.105	Negative charged surface: 153.28	Volume: 254.75
Hydrophobic surface: 371.472	Hydrophilic surface: 126.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.