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ACROSORGANICS-ZINC04208802

MMsINC code: MMs00016711

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1C)C(=O)[O-]

InChI:

InChI=1/C25H23NO4/c1-16-8-2-3-9-17(16)14-23(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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1221 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -6.65222	SlogP: 3.19469	Reactive groups: 0

Topological Properties
Globularity: 0.158451	Sterimol/B1: 2.76912	Sterimol/B2: 4.93915	Sterimol/B3: 5.39932
Sterimol/B4: 6.50975	Sterimol/L: 16.0851

Surface and Volume Properties
Accessible surface: 640.886	Positive charged surface: 338.821	Negative charged surface: 290.96	Volume: 390.25
Hydrophobic surface: 516.738	Hydrophilic surface: 124.148

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

search links for this molecule:

Parent related molecule:

MMs00016710
ACROSORGANICS-ZINC04208802