MMsINC Database Search


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MMsINC code: MMs03761004

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

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

InChI:

InChI=1/C17H16O5/c1-19-9-3-4-10-14(5-9)21-8-12-11-6-13(18)16(20-2)7-15(11)22-17(10)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.056 kcal/mol

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

Topological Properties
Globularity: 0.0296975	Sterimol/B1: 2.33541	Sterimol/B2: 3.11422	Sterimol/B3: 3.8955
Sterimol/B4: 5.9219	Sterimol/L: 16.9479

Surface and Volume Properties
Accessible surface: 525.126	Positive charged surface: 388.884	Negative charged surface: 136.242	Volume: 272.625
Hydrophobic surface: 435.845	Hydrophilic surface: 89.281

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.