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PHARMEK-ZINC01890180

MMsINC code: MMs02623953

Type: Ionized
Formula: C₂₂H₂₆NO₄-

SMILES:

O(C(C(=O)NCCCC(=O)[O-])(c1ccccc1)c1ccccc1)CCCC

InChI:

InChI=1/C22H27NO4/c1-2-3-17-27-22(18-11-6-4-7-12-18,19-13-8-5-9-14-19)21(26)23-16-10-15-20(24)25/h4-9,11-14H,2-3,10,15-17H2,1H3,(H,23,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.729 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -4.82573	SlogP: 2.7047	Reactive groups: 0

Topological Properties
Globularity: 0.198284	Sterimol/B1: 2.38531	Sterimol/B2: 5.48815	Sterimol/B3: 6.93235
Sterimol/B4: 7.13983	Sterimol/L: 18.7796

Surface and Volume Properties
Accessible surface: 674.62	Positive charged surface: 414.931	Negative charged surface: 259.689	Volume: 375.5
Hydrophobic surface: 525.93	Hydrophilic surface: 148.69

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

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:

MMs02623952
PHARMEK-ZINC01890180