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CHEMBLOCK-ZINC04602007

MMsINC code: MMs00561057

Type: Ionized
Formula: C₂₄H₂₂NO₄-

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C24H23NO4/c1-2-29-21-14-12-19(13-15-21)22(16-23(26)27)25-24(28)20-10-8-18(9-11-20)17-6-4-3-5-7-17/h3-15,22H,2,16H2,1H3,(H,25,28)(H,26,27)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8039 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.443 g/mol	logS: -6.24109	SlogP: 3.4589	Reactive groups: 0

Topological Properties
Globularity: 0.0731087	Sterimol/B1: 2.2617	Sterimol/B2: 3.88216	Sterimol/B3: 4.29861
Sterimol/B4: 10.2276	Sterimol/L: 19.4545

Surface and Volume Properties
Accessible surface: 709.222	Positive charged surface: 393.044	Negative charged surface: 311.264	Volume: 384.875
Hydrophobic surface: 558.495	Hydrophilic surface: 150.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00561056
CHEMBLOCK-ZINC04602007