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CHEMBLOCK-ZINC04743379

MMsINC code: MMs00575640

Type: Ionized
Formula: C₂₂H₂₆NO₅-

SMILES:

O(C)c1cc(OC)ccc1C(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H27NO5/c1-22(2,3)15-8-6-14(7-9-15)18(13-20(24)25)23-21(26)17-11-10-16(27-4)12-19(17)28-5/h6-12,18H,13H2,1-5H3,(H,23,26)(H,24,25)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.081 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.452 g/mol	logS: -5.55746	SlogP: 2.7079	Reactive groups: 0

Topological Properties
Globularity: 0.159633	Sterimol/B1: 2.16215	Sterimol/B2: 4.47908	Sterimol/B3: 5.96794
Sterimol/B4: 9.5012	Sterimol/L: 17.4802

Surface and Volume Properties
Accessible surface: 683.491	Positive charged surface: 450.63	Negative charged surface: 232.861	Volume: 381.875
Hydrophobic surface: 503.409	Hydrophilic surface: 180.082

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:

MMs00575639
CHEMBLOCK-ZINC04743379