MMsINC Database Search


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MMsINC code: MMs02816214

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2c(OC1)cc(OC)c(OC)c2-c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H17NO4/c1-19-9-12(11-6-4-5-7-13(11)19)16-17(21-3)14(20-2)8-15-18(16)23-10-22-15/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2614 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.05103	SlogP: 3.9504	Reactive groups: 0

Topological Properties
Globularity: 0.222434	Sterimol/B1: 2.5297	Sterimol/B2: 3.94206	Sterimol/B3: 6.77542
Sterimol/B4: 6.92219	Sterimol/L: 13.7333

Surface and Volume Properties
Accessible surface: 551.449	Positive charged surface: 418.783	Negative charged surface: 129.551	Volume: 297.125
Hydrophobic surface: 483.501	Hydrophilic surface: 67.948

Pharmacophoric Properties
Hydrogen bond donors: 0	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.