MMsINC Database Search


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MMsINC code: MMs00279210

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O1c2c(OCC1CC(=O)Nc1ccc(OC)cc1OC)cccc2

InChI:

InChI=1/C18H19NO5/c1-21-12-7-8-14(17(9-12)22-2)19-18(20)10-13-11-23-15-5-3-4-6-16(15)24-13/h3-9,13H,10-11H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.191 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.61359	SlogP: 2.8724	Reactive groups: 0

Topological Properties
Globularity: 0.01736	Sterimol/B1: 2.05104	Sterimol/B2: 2.60402	Sterimol/B3: 3.05143
Sterimol/B4: 8.84512	Sterimol/L: 16.5558

Surface and Volume Properties
Accessible surface: 590.15	Positive charged surface: 434.521	Negative charged surface: 155.629	Volume: 307.125
Hydrophobic surface: 525.403	Hydrophilic surface: 64.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.