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CHEMSTAR-ZINC04545779

MMsINC code: MMs01117180

Type: Ionized
Formula: C₂₀H₂₃N₂O₅-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1OC)\C=C(/C(=O)NC1CCCCC1)\C#N

InChI:

InChI=1/C20H24N2O5/c1-13(20(24)25)27-17-9-8-14(11-18(17)26-2)10-15(12-21)19(23)22-16-6-4-3-5-7-16/h8-11,13,16H,3-7H2,1-2H3,(H,22,23)(H,24,25)/p-1/b15-10-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2164 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -4.57919	SlogP: 1.56828	Reactive groups: 0

Topological Properties
Globularity: 0.0930809	Sterimol/B1: 2.82933	Sterimol/B2: 3.56866	Sterimol/B3: 5.42664
Sterimol/B4: 8.04549	Sterimol/L: 16.8833

Surface and Volume Properties
Accessible surface: 666.319	Positive charged surface: 438.514	Negative charged surface: 227.805	Volume: 358.875
Hydrophobic surface: 465.45	Hydrophilic surface: 200.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01117179
CHEMSTAR-ZINC04545779