MMsINC Database Search


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MMsINC code: MMs02742060

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1C2C(c3c1cc(O)cc3)COc1cc(OC)c(OC)cc12

InChI:

InChI=1/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1066 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.19962	SlogP: 3.1146	Reactive groups: 0

Topological Properties
Globularity: 0.055865	Sterimol/B1: 2.26281	Sterimol/B2: 3.23998	Sterimol/B3: 3.58258
Sterimol/B4: 7.83398	Sterimol/L: 15.5827

Surface and Volume Properties
Accessible surface: 524.72	Positive charged surface: 390.268	Negative charged surface: 134.453	Volume: 274.5
Hydrophobic surface: 437.193	Hydrophilic surface: 87.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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.