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CHEMBLOCK-ZINC03626636

MMsINC code: MMs00538908

Type: Ionized
Formula: C₂₂H₂₆NO₄-

SMILES:

O(CC(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1ccccc1C

InChI:

InChI=1/C22H27NO4/c1-15-7-5-6-8-19(15)27-14-20(24)23-18(13-21(25)26)16-9-11-17(12-10-16)22(2,3)4/h5-12,18H,13-14H2,1-4H3,(H,23,24)(H,25,26)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0712 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -5.69399	SlogP: 2.76432	Reactive groups: 0

Topological Properties
Globularity: 0.0725396	Sterimol/B1: 2.36416	Sterimol/B2: 2.59311	Sterimol/B3: 5.2975
Sterimol/B4: 10.5648	Sterimol/L: 18.3536

Surface and Volume Properties
Accessible surface: 676.66	Positive charged surface: 414.117	Negative charged surface: 262.543	Volume: 374.5
Hydrophobic surface: 515.02	Hydrophilic surface: 161.64

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:

MMs00538907
CHEMBLOCK-ZINC03626636