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NCID-ZINC01692992

MMsINC code: MMs02324593

Type: Ionized
Formula: C₂₂H₂₆NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2[NH+](C1)CCCC2

InChI:

InChI=1/C22H25NO3/c24-21(26-20-15-19-13-7-8-14-23(19)16-20)22(25,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,25H,7-8,13-16H2/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0846 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.454 g/mol	logS: -4.31023	SlogP: 1.9869	Reactive groups: 0

Topological Properties
Globularity: 0.210821	Sterimol/B1: 2.22484	Sterimol/B2: 3.3709	Sterimol/B3: 5.06299
Sterimol/B4: 8.29368	Sterimol/L: 14.4897

Surface and Volume Properties
Accessible surface: 574.048	Positive charged surface: 401.258	Negative charged surface: 172.79	Volume: 359.25
Hydrophobic surface: 506.195	Hydrophilic surface: 67.853

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

MMs02324592
NCID-ZINC01692992