MMsINC Database Search


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MMsINC code: MMs02519941

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O1CC(Cc2ccc(O)cc2)C(=O)c2c1cc(O)c(OC)c2O

InChI:

InChI=1/C17H16O6/c1-22-17-12(19)7-13-14(16(17)21)15(20)10(8-23-13)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8701 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -2.43939	SlogP: 2.24597	Reactive groups: 0

Topological Properties
Globularity: 0.0935003	Sterimol/B1: 2.55986	Sterimol/B2: 2.90902	Sterimol/B3: 4.53646
Sterimol/B4: 7.35135	Sterimol/L: 14.3989

Surface and Volume Properties
Accessible surface: 524.792	Positive charged surface: 360.124	Negative charged surface: 164.668	Volume: 284.75
Hydrophobic surface: 357.338	Hydrophilic surface: 167.454

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.