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MMsINC code: MMs01344184

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1\C=C(\C#N)/C(OCC)=O)CCC(O)=O

InChI:

InChI=1/C19H19N3O5/c1-3-27-19(25)14(11-20)10-15-12-22(9-8-17(23)24)21-18(15)13-4-6-16(26-2)7-5-13/h4-7,10,12H,3,8-9H2,1-2H3,(H,23,24)/b14-10+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2334 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -3.63997	SlogP: 2.76988	Reactive groups: 0

Topological Properties
Globularity: 0.0486948	Sterimol/B1: 2.95556	Sterimol/B2: 3.35135	Sterimol/B3: 3.71578
Sterimol/B4: 11.771	Sterimol/L: 17.1308

Surface and Volume Properties
Accessible surface: 671.829	Positive charged surface: 428.964	Negative charged surface: 242.866	Volume: 345.5
Hydrophobic surface: 417.186	Hydrophilic surface: 254.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01344186
ENAMINE-ZINC03273781