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CHEMDIV-ZINC06920281

MMsINC code: MMs01063350

Type: Ionized
Formula: C₁₈H₂₅N₂O₄-

SMILES:

O=C1C(N2CCC(CC2)C)\C(=N\CC2CCC(CC2)C(=O)[O-])\C1=O

InChI:

InChI=1/C18H26N2O4/c1-11-6-8-20(9-7-11)15-14(16(21)17(15)22)19-10-12-2-4-13(5-3-12)18(23)24/h11-13,15H,2-10H2,1H3,(H,23,24)/p-1/b19-14-/t12-,13-,15-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8434 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.04048	SlogP: 0.236	Reactive groups: 0

Topological Properties
Globularity: 0.0586499	Sterimol/B1: 2.51167	Sterimol/B2: 3.22212	Sterimol/B3: 3.44444
Sterimol/B4: 8.27615	Sterimol/L: 15.6003

Surface and Volume Properties
Accessible surface: 584.355	Positive charged surface: 382.672	Negative charged surface: 184.801	Volume: 326
Hydrophobic surface: 378.897	Hydrophilic surface: 205.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01063345
CHEMDIV-ZINC06920281