MMsINC Database Search


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MMsINC code: MMs01957837

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O\1c2c(C(=O)/C/1=C\c1cc(OC)c(OC)cc1)c(cc(O)c2)C

InChI:

InChI=1/C18H16O5/c1-10-6-12(19)9-15-17(10)18(20)16(23-15)8-11-4-5-13(21-2)14(7-11)22-3/h4-9,19H,1-3H3/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.604 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.76122	SlogP: 3.33402	Reactive groups: 1

Topological Properties
Globularity: 0.00865061	Sterimol/B1: 2.45375	Sterimol/B2: 2.51512	Sterimol/B3: 2.74822
Sterimol/B4: 6.83264	Sterimol/L: 15.5263

Surface and Volume Properties
Accessible surface: 557.071	Positive charged surface: 384.05	Negative charged surface: 173.021	Volume: 289.75
Hydrophobic surface: 450.59	Hydrophilic surface: 106.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.