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CHEMBLOCK-ZINC03623489

MMsINC code: MMs00538484

Type: Ionized
Formula: C₂₁H₂₄NO₆-

SMILES:

O(CC(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1)c1ccccc1OC

InChI:

InChI=1/C21H25NO6/c1-3-12-27-16-10-8-15(9-11-16)17(13-21(24)25)22-20(23)14-28-19-7-5-4-6-18(19)26-2/h4-11,17H,3,12-14H2,1-2H3,(H,22,23)(H,24,25)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0803 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.424 g/mol	logS: -4.14368	SlogP: 1.9558	Reactive groups: 0

Topological Properties
Globularity: 0.0395424	Sterimol/B1: 3.52122	Sterimol/B2: 3.63973	Sterimol/B3: 4.64645
Sterimol/B4: 8.33273	Sterimol/L: 21.0655

Surface and Volume Properties
Accessible surface: 717.419	Positive charged surface: 461.62	Negative charged surface: 255.8	Volume: 374.625
Hydrophobic surface: 548.503	Hydrophilic surface: 168.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00538483
CHEMBLOCK-ZINC03623489