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IBS-ZINC02119128

MMsINC code: MMs01789683

Type: Ionized
Formula: C₂₃H₃₂NO₃+

SMILES:

O1C2C(C(C[NH2+]C(C)c3ccccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C

InChI:

InChI=1/C23H31NO3/c1-14-8-7-11-17-12-19-20(21(25)23(14,17)3)18(22(26)27-19)13-24-15(2)16-9-5-4-6-10-16/h4-6,9-11,14-15,18-21,24-25H,7-8,12-13H2,1-3H3/p+1/t14-,15-,18-,19+,20+,21+,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3966 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.513 g/mol	logS: -3.69632	SlogP: 2.6915	Reactive groups: 0

Topological Properties
Globularity: 0.0987505	Sterimol/B1: 1.99086	Sterimol/B2: 3.8237	Sterimol/B3: 4.02877
Sterimol/B4: 7.30224	Sterimol/L: 17.6285

Surface and Volume Properties
Accessible surface: 621.362	Positive charged surface: 424.253	Negative charged surface: 197.108	Volume: 382.75
Hydrophobic surface: 476.732	Hydrophilic surface: 144.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 7

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:

MMs01789682
IBS-ZINC02119128