MMsINC Database Search


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MMsINC code: MMs01628897

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O1c2c(OCC1CNC(=O)c1cc(OC)cc(OC)c1)cccc2

InChI:

InChI=1/C18H19NO5/c1-21-13-7-12(8-14(9-13)22-2)18(20)19-10-15-11-23-16-5-3-4-6-17(16)24-15/h3-9,15H,10-11H2,1-2H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0217 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.67571	SlogP: 2.2736	Reactive groups: 0

Topological Properties
Globularity: 0.0262979	Sterimol/B1: 2.4457	Sterimol/B2: 3.58447	Sterimol/B3: 4.19077
Sterimol/B4: 6.15762	Sterimol/L: 18.0262

Surface and Volume Properties
Accessible surface: 601.729	Positive charged surface: 426.995	Negative charged surface: 174.734	Volume: 310
Hydrophobic surface: 525.628	Hydrophilic surface: 76.101

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.