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CHEMDIV-ZINC03660297

MMsINC code: MMs00915680

Type: Ionized
Formula: C₂₂H₂₃N₂O₅-

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)Cc1c2c(n(C)c1C(=O)[O-])cccc2

InChI:

InChI=1/C22H24N2O5/c1-24-17-7-5-4-6-15(17)16(21(24)22(26)27)13-20(25)23-11-10-14-8-9-18(28-2)19(12-14)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0674 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.435 g/mol	logS: -4.08929	SlogP: 1.81954	Reactive groups: 0

Topological Properties
Globularity: 0.0594528	Sterimol/B1: 2.26769	Sterimol/B2: 3.4681	Sterimol/B3: 5.49398
Sterimol/B4: 7.82506	Sterimol/L: 18.6717

Surface and Volume Properties
Accessible surface: 674.522	Positive charged surface: 468.629	Negative charged surface: 201.43	Volume: 379.25
Hydrophobic surface: 571.676	Hydrophilic surface: 102.846

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

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:

MMs00915679
CHEMDIV-ZINC03660297