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BACHEM-ZINC04899583

MMsINC code: MMs00485063

Type: Ionized
Formula: C₂₄H₂₂NO₅-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C24H23NO5/c26-23(27)22(25-24(28)30-17-20-9-5-2-6-10-20)15-18-11-13-21(14-12-18)29-16-19-7-3-1-4-8-19/h1-14,22H,15-17H2,(H,25,28)(H,26,27)/p-1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4262 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.442 g/mol	logS: -5.51177	SlogP: 3.38577	Reactive groups: 0

Topological Properties
Globularity: 0.0812077	Sterimol/B1: 3.19545	Sterimol/B2: 4.2267	Sterimol/B3: 5.85964
Sterimol/B4: 8.54848	Sterimol/L: 16.9622

Surface and Volume Properties
Accessible surface: 709.876	Positive charged surface: 388.747	Negative charged surface: 321.128	Volume: 392.375
Hydrophobic surface: 570.031	Hydrophilic surface: 139.845

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:

MMs00485062
BACHEM-ZINC04899583