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CHEMBLOCK-ZINC04602005

MMsINC code: MMs00561055

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4483 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: 0.0718125	Sterimol/B1: 2.33012	Sterimol/B2: 3.91215	Sterimol/B3: 4.24307
Sterimol/B4: 9.95001	Sterimol/L: 19.9912

Surface and Volume Properties
Accessible surface: 705.385	Positive charged surface: 389.281	Negative charged surface: 309.946	Volume: 386.125
Hydrophobic surface: 555.662	Hydrophilic surface: 149.723

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:

MMs00561054
CHEMBLOCK-ZINC04602005