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MAYBRIDGE-ZINC04307662

MMsINC code: MMs02165138

Type: Ionized
Formula: C₂₂H₂₄NO₄-

SMILES:

O(C(=O)CC(CC(=O)[O-])c1ccccc1)c1ccccc1N1CCCCC1

InChI:

InChI=1/C22H25NO4/c24-21(25)15-18(17-9-3-1-4-10-17)16-22(26)27-20-12-6-5-11-19(20)23-13-7-2-8-14-23/h1,3-6,9-12,18H,2,7-8,13-16H2,(H,24,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7089 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -4.13666	SlogP: 2.8962	Reactive groups: 0

Topological Properties
Globularity: 0.120177	Sterimol/B1: 3.56483	Sterimol/B2: 3.9622	Sterimol/B3: 4.79659
Sterimol/B4: 8.66518	Sterimol/L: 13.6717

Surface and Volume Properties
Accessible surface: 597.277	Positive charged surface: 373.637	Negative charged surface: 223.64	Volume: 363.625
Hydrophobic surface: 484.163	Hydrophilic surface: 113.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02165137
MAYBRIDGE-ZINC04307662