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PUBCHEM-ZINC01006312

MMsINC code: MMs02755233

Type: Ionized
Formula: C₂₂H₂₂NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC1CCCCC1C(=O)[O-]

InChI:

InChI=1/C22H23NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-4,7-10,18-20H,5-6,11-13H2,(H,23,26)(H,24,25)/p-1/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3242 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.421 g/mol	logS: -5.37478	SlogP: 2.8338	Reactive groups: 0

Topological Properties
Globularity: 0.0312767	Sterimol/B1: 3.28221	Sterimol/B2: 3.33434	Sterimol/B3: 3.39586
Sterimol/B4: 7.9391	Sterimol/L: 17.6513

Surface and Volume Properties
Accessible surface: 623.757	Positive charged surface: 375.267	Negative charged surface: 238.117	Volume: 348.375
Hydrophobic surface: 514.628	Hydrophilic surface: 109.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02755232
PUBCHEM-ZINC01006312