MMsINC Database Search


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MMsINC code: MMs03761001

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1C2C(c3c1ccc(O)c3C(OC)=O)COc1cc(OC)ccc12

InChI:

InChI=1/C18H16O6/c1-21-9-3-4-10-14(7-9)23-8-11-15-13(24-17(10)11)6-5-12(19)16(15)18(20)22-2/h3-7,11,17,19H,8H2,1-2H3/t11-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7326 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -3.53097	SlogP: 2.8926	Reactive groups: 0

Topological Properties
Globularity: 0.0389134	Sterimol/B1: 2.8231	Sterimol/B2: 3.57159	Sterimol/B3: 4.86656
Sterimol/B4: 5.7436	Sterimol/L: 16.2189

Surface and Volume Properties
Accessible surface: 550.929	Positive charged surface: 384.121	Negative charged surface: 166.808	Volume: 292.125
Hydrophobic surface: 446.408	Hydrophilic surface: 104.521

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.