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IBS-ZINC04026628

MMsINC code: MMs01875027

Type: Ionized
Formula: C₂₃H₂₂NO₆-

SMILES:

O1c2c(cc(CC)c(OCC(=O)NC(Cc3ccccc3)C(=O)[O-])c2)C(=CC1=O)C

InChI:

InChI=1/C23H23NO6/c1-3-16-11-17-14(2)9-22(26)30-20(17)12-19(16)29-13-21(25)24-18(23(27)28)10-15-7-5-4-6-8-15/h4-9,11-12,18H,3,10,13H2,1-2H3,(H,24,25)(H,27,28)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5991 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.43 g/mol	logS: -6.0857	SlogP: 1.42744	Reactive groups: 0

Topological Properties
Globularity: 0.0842933	Sterimol/B1: 1.99113	Sterimol/B2: 2.48686	Sterimol/B3: 6.96579
Sterimol/B4: 8.51064	Sterimol/L: 17.1192

Surface and Volume Properties
Accessible surface: 688.141	Positive charged surface: 393.733	Negative charged surface: 294.409	Volume: 387.25
Hydrophobic surface: 489.131	Hydrophilic surface: 199.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs01875026
IBS-ZINC04026628