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IBS-ZINC02099840

MMsINC code: MMs01784709

Type: Ionized
Formula: C₂₁H₂₁N₂O₄-

SMILES:

O=C(NC(=C(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H22N2O4/c1-14(2)18(23-19(24)16-11-7-4-8-12-16)20(25)22-17(21(26)27)13-15-9-5-3-6-10-15/h3-12,17H,13H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4591 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.409 g/mol	logS: -4.38492	SlogP: 1.18767	Reactive groups: 0

Topological Properties
Globularity: 0.204769	Sterimol/B1: 2.43503	Sterimol/B2: 5.00193	Sterimol/B3: 5.75874
Sterimol/B4: 8.98496	Sterimol/L: 16.2007

Surface and Volume Properties
Accessible surface: 632.306	Positive charged surface: 337.901	Negative charged surface: 294.405	Volume: 354.5
Hydrophobic surface: 515.734	Hydrophilic surface: 116.572

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

MMs01784708
IBS-ZINC02099840