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CHEMBLOCK-ZINC03626633

MMsINC code: MMs00538906

Type: Ionized
Formula: C₂₁H₂₄NO₄-

SMILES:

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

InChI:

InChI=1/C21H25NO4/c1-21(2,3)16-11-9-15(10-12-16)18(13-20(24)25)22-19(23)14-26-17-7-5-4-6-8-17/h4-12,18H,13-14H2,1-3H3,(H,22,23)(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5428 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -5.53352	SlogP: 2.4559	Reactive groups: 0

Topological Properties
Globularity: 0.0662284	Sterimol/B1: 2.55457	Sterimol/B2: 4.07348	Sterimol/B3: 4.7491
Sterimol/B4: 7.41663	Sterimol/L: 18.5142

Surface and Volume Properties
Accessible surface: 655.415	Positive charged surface: 384.804	Negative charged surface: 270.61	Volume: 357.75
Hydrophobic surface: 474.387	Hydrophilic surface: 181.028

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:

MMs00538905
CHEMBLOCK-ZINC03626633