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OAKWOOD-ZINC02585864

MMsINC code: MMs02547221

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1ccccc1C

InChI:

InChI=1/C25H23NO4/c1-16-8-2-3-9-17(16)23(14-24(27)28)26-25(29)30-15-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(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)=52.6892 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -6.47267	SlogP: 3.81032	Reactive groups: 0

Topological Properties
Globularity: 0.0676603	Sterimol/B1: 2.11198	Sterimol/B2: 5.92893	Sterimol/B3: 6.01342
Sterimol/B4: 6.06234	Sterimol/L: 16.2937

Surface and Volume Properties
Accessible surface: 673.342	Positive charged surface: 359.571	Negative charged surface: 303.531	Volume: 391.625
Hydrophobic surface: 559.184	Hydrophilic surface: 114.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02547220
OAKWOOD-ZINC02585864