MMsINC Database Search


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MMsINC code: MMs03418250

Type: Neutral
Formula: C₁₈H₁₉NO₇

SMILES:

O(c1c(N)cc(cc1OC)C=O)c1cc(cc(OC)c1OC)C(OC)=O

InChI:

InChI=1/C18H19NO7/c1-22-13-6-10(9-20)5-12(19)16(13)26-15-8-11(18(21)25-4)7-14(23-2)17(15)24-3/h5-9H,19H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.745 kcal/mol

Physical Properties
Molecular Weight: 361.35 g/mol	logS: -3.42745	SlogP: 2.686	Reactive groups: 1

Topological Properties
Globularity: 0.222302	Sterimol/B1: 2.28949	Sterimol/B2: 5.22631	Sterimol/B3: 7.73833
Sterimol/B4: 8.02022	Sterimol/L: 15.2388

Surface and Volume Properties
Accessible surface: 621.383	Positive charged surface: 496.396	Negative charged surface: 124.987	Volume: 330
Hydrophobic surface: 453.419	Hydrophilic surface: 167.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.