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IBS-ZINC04084074

MMsINC code: MMs01879042

Type: Ionized
Formula: C₂₃H₂₄NO₅+

SMILES:

O\1c2c(ccc(O)c2C[NH+]2CCCCC2C)C(=O)/C/1=C\c1cc2OCOc2cc1

InChI:

InChI=1/C23H23NO5/c1-14-4-2-3-9-24(14)12-17-18(25)7-6-16-22(26)21(29-23(16)17)11-15-5-8-19-20(10-15)28-13-27-19/h5-8,10-11,14,25H,2-4,9,12-13H2,1H3/p+1/b21-11-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6569 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.447 g/mol	logS: -5.07006	SlogP: 2.9608	Reactive groups: 1

Topological Properties
Globularity: 0.115185	Sterimol/B1: 2.03499	Sterimol/B2: 4.61423	Sterimol/B3: 6.86209
Sterimol/B4: 8.19068	Sterimol/L: 14.7619

Surface and Volume Properties
Accessible surface: 655.148	Positive charged surface: 463.235	Negative charged surface: 191.913	Volume: 374.25
Hydrophobic surface: 505.104	Hydrophilic surface: 150.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs01879041
IBS-ZINC04084074