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CHEMBLOCK-ZINC01436367

MMsINC code: MMs00525103

Type: Ionized
Formula: C₂₁H₂₄NO₄-

SMILES:

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

InChI:

InChI=1/C21H25NO4/c1-15(2)12-13-26-18-10-8-17(9-11-18)21(25)22-19(14-20(23)24)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,22,25)(H,23,24)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1202 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -5.04692	SlogP: 2.8181	Reactive groups: 0

Topological Properties
Globularity: 0.0587275	Sterimol/B1: 3.79694	Sterimol/B2: 4.86861	Sterimol/B3: 4.89571
Sterimol/B4: 5.91129	Sterimol/L: 19.4078

Surface and Volume Properties
Accessible surface: 657.457	Positive charged surface: 402.793	Negative charged surface: 254.664	Volume: 359.125
Hydrophobic surface: 506.995	Hydrophilic surface: 150.462

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:

MMs00525102
CHEMBLOCK-ZINC01436367