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ENAMINE-ZINC02623499

MMsINC code: MMs01256991

Type: Ionized
Formula: C₂₂H₂₃N₂O₆-

SMILES:

O(C)c1cc(ccc1OC)CCN1C(=O)C(Nc2ccc(cc2)CC(=O)[O-])CC1=O

InChI:

InChI=1/C22H24N2O6/c1-29-18-8-5-15(11-19(18)30-2)9-10-24-20(25)13-17(22(24)28)23-16-6-3-14(4-7-16)12-21(26)27/h3-8,11,17,23H,9-10,12-13H2,1-2H3,(H,26,27)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1709 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.434 g/mol	logS: -3.88744	SlogP: 0.77824	Reactive groups: 0

Topological Properties
Globularity: 0.0527933	Sterimol/B1: 3.30849	Sterimol/B2: 4.09078	Sterimol/B3: 5.33416
Sterimol/B4: 6.65729	Sterimol/L: 21.2116

Surface and Volume Properties
Accessible surface: 712.012	Positive charged surface: 462.651	Negative charged surface: 249.362	Volume: 384.625
Hydrophobic surface: 531.292	Hydrophilic surface: 180.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01256990
ENAMINE-ZINC02623499