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BACHEM-ZINC04521502

MMsINC code: MMs00484714

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N(C(Cc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C25H23NO4/c1-26(23(24(27)28)15-17-9-3-2-4-10-17)25(29)30-16-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22-23H,15-16H2,1H3,(H,27,28)/p-1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5444 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -6.07231	SlogP: 3.22847	Reactive groups: 0

Topological Properties
Globularity: 0.064225	Sterimol/B1: 2.56206	Sterimol/B2: 3.55777	Sterimol/B3: 4.91739
Sterimol/B4: 8.42574	Sterimol/L: 15.0232

Surface and Volume Properties
Accessible surface: 668.31	Positive charged surface: 362.137	Negative charged surface: 296.462	Volume: 394.125
Hydrophobic surface: 567.67	Hydrophilic surface: 100.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00484713
BACHEM-ZINC04521502