MMsINC Database Search


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MMsINC code: MMs02460149

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O(C)c1c2c(C(=O)c3c(C2=O)c(OC)ccc3)c(OC)cc1CO

InChI:

InChI=1/C18H16O6/c1-22-11-6-4-5-10-13(11)17(21)15-14(16(10)20)12(23-2)7-9(8-19)18(15)24-3/h4-7,19H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.324 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -3.80716	SlogP: 2.2465	Reactive groups: 0

Topological Properties
Globularity: 0.0247809	Sterimol/B1: 2.57179	Sterimol/B2: 2.90809	Sterimol/B3: 4.09174
Sterimol/B4: 7.33399	Sterimol/L: 14.3344

Surface and Volume Properties
Accessible surface: 541.993	Positive charged surface: 415.653	Negative charged surface: 126.34	Volume: 294.375
Hydrophobic surface: 421.118	Hydrophilic surface: 120.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.