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ALFAAESAR-ZINC04521508

MMsINC code: MMs00024856

Type: Ionized
Formula: C₂₁H₂₂NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCC)C(=O)[O-]

InChI:

InChI=1/C21H23NO4/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,2-3,12-13H2,1H3,(H,22,25)(H,23,24)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7577 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -5.90835	SlogP: 2.8338	Reactive groups: 0

Topological Properties
Globularity: 0.119568	Sterimol/B1: 2.39114	Sterimol/B2: 3.62758	Sterimol/B3: 6.94001
Sterimol/B4: 7.38068	Sterimol/L: 16.04

Surface and Volume Properties
Accessible surface: 643.785	Positive charged surface: 375.045	Negative charged surface: 258.495	Volume: 348.75
Hydrophobic surface: 496.239	Hydrophilic surface: 147.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00024855
ALFAAESAR-ZINC04521508