MMsINC Database Search


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MMsINC code: MMs00126274

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O1c2c(OCC1CNC(=O)c1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C18H19NO5/c1-21-14-8-7-12(9-17(14)22-2)18(20)19-10-13-11-23-15-5-3-4-6-16(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)=101.194 kcal/mol

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

Topological Properties
Globularity: 0.0291167	Sterimol/B1: 2.04612	Sterimol/B2: 2.55847	Sterimol/B3: 3.68157
Sterimol/B4: 7.74679	Sterimol/L: 17.4397

Surface and Volume Properties
Accessible surface: 602.138	Positive charged surface: 428.191	Negative charged surface: 173.947	Volume: 311.75
Hydrophobic surface: 528.756	Hydrophilic surface: 73.382

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.