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CHEMDIV-ZINC04760113

MMsINC code: MMs00948062

Type: Ionized
Formula: C₂₂H₂₃N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C22H24N2O5/c25-20(24-13-7-12-19(24)21(26)27)18(14-16-8-3-1-4-9-16)23-22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,28)(H,26,27)/p-1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -4.31245	SlogP: 1.53137	Reactive groups: 0

Topological Properties
Globularity: 0.0778236	Sterimol/B1: 2.39203	Sterimol/B2: 3.26014	Sterimol/B3: 4.00327
Sterimol/B4: 11.5899	Sterimol/L: 16.8748

Surface and Volume Properties
Accessible surface: 687.865	Positive charged surface: 397.271	Negative charged surface: 290.594	Volume: 379.875
Hydrophobic surface: 540.742	Hydrophilic surface: 147.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00948061
CHEMDIV-ZINC04760113