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PEPTECH-ZINC02385947

MMsINC code: MMs02616419

Type: Ionized
Formula: C₂₆H₂₄NO₄-

SMILES:

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

InChI:

InChI=1/C26H25NO4/c1-17-8-2-3-9-18(17)14-19(15-25(28)29)27-26(30)31-16-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,27,30)(H,28,29)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6073 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.481 g/mol	logS: -6.53414	SlogP: 3.58479	Reactive groups: 0

Topological Properties
Globularity: 0.0544741	Sterimol/B1: 2.37993	Sterimol/B2: 4.83426	Sterimol/B3: 5.83075
Sterimol/B4: 6.24442	Sterimol/L: 16.533

Surface and Volume Properties
Accessible surface: 697.132	Positive charged surface: 376.345	Negative charged surface: 309.105	Volume: 411.25
Hydrophobic surface: 585.567	Hydrophilic surface: 111.565

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:

MMs02616418
PEPTECH-ZINC02385947