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CHEMBLOCK-ZINC06668302

MMsINC code: MMs00582533

Type: Ionized
Formula: C₁₉H₂₃N₂O₅-

SMILES:

O(C(=O)N1CCCc2cc(NC(=O)C3CCCCC3C(=O)[O-])ccc12)C

InChI:

InChI=1/C19H24N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h8-9,11,14-15H,2-7,10H2,1H3,(H,20,22)(H,23,24)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2939 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.402 g/mol	logS: -3.4976	SlogP: 1.70037	Reactive groups: 0

Topological Properties
Globularity: 0.0382079	Sterimol/B1: 3.43121	Sterimol/B2: 3.44861	Sterimol/B3: 3.72933
Sterimol/B4: 6.51479	Sterimol/L: 18.234

Surface and Volume Properties
Accessible surface: 600.192	Positive charged surface: 437.29	Negative charged surface: 162.902	Volume: 336.75
Hydrophobic surface: 483.608	Hydrophilic surface: 116.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00582532
CHEMBLOCK-ZINC06668302