MMsINC Database Search


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MMsINC code: MMs01560970

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O1CCOC=C1C(OCC(=O)NC1CCCc2c1cccc2)=O

InChI:

InChI=1/C17H19NO5/c19-16(11-23-17(20)15-10-21-8-9-22-15)18-14-7-3-5-12-4-1-2-6-13(12)14/h1-2,4,6,10,14H,3,5,7-9,11H2,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4899 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.36872	SlogP: 1.70707	Reactive groups: 0

Topological Properties
Globularity: 0.0427908	Sterimol/B1: 2.50152	Sterimol/B2: 3.36852	Sterimol/B3: 3.67037
Sterimol/B4: 7.5042	Sterimol/L: 17.1149

Surface and Volume Properties
Accessible surface: 568.577	Positive charged surface: 380.491	Negative charged surface: 188.086	Volume: 296.375
Hydrophobic surface: 465.846	Hydrophilic surface: 102.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.