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PUBCHEM-ZINC05523270

MMsINC code: MMs03296689

Type: Ionized
Formula: C₂₂H₃₆NO₃-

SMILES:

O=C(NC1CCCCCCCCCCC1)C1CC(C)=C(CC1C(=O)[O-])C

InChI:

InChI=1/C22H37NO3/c1-16-14-19(20(22(25)26)15-17(16)2)21(24)23-18-12-10-8-6-4-3-5-7-9-11-13-18/h18-20H,3-15H2,1-2H3,(H,23,24)(H,25,26)/p-1/t19-,20-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4149 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.534 g/mol	logS: -5.17412	SlogP: 3.8884	Reactive groups: 0

Topological Properties
Globularity: 0.14452	Sterimol/B1: 3.92196	Sterimol/B2: 4.52598	Sterimol/B3: 4.72027
Sterimol/B4: 5.78311	Sterimol/L: 15.9525

Surface and Volume Properties
Accessible surface: 614.649	Positive charged surface: 457.335	Negative charged surface: 157.314	Volume: 389.625
Hydrophobic surface: 538.878	Hydrophilic surface: 75.771

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:

MMs03296688
PUBCHEM-ZINC05523270