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PEPTECH-ZINC02385836

MMsINC code: MMs02616290

Type: Ionized
Formula: C₂₆H₂₂NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1Cc2c(CC1CC(=O)[O-])cccc2

InChI:

InChI=1/C26H23NO4/c28-25(29)14-19-13-17-7-1-2-8-18(17)15-27(19)26(30)31-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,19,24H,13-16H2,(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)=80.6104 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.465 g/mol	logS: -6.07663	SlogP: 3.76877	Reactive groups: 0

Topological Properties
Globularity: 0.191907	Sterimol/B1: 2.44177	Sterimol/B2: 4.35201	Sterimol/B3: 5.71989
Sterimol/B4: 9.05852	Sterimol/L: 16.8132

Surface and Volume Properties
Accessible surface: 679.37	Positive charged surface: 367.461	Negative charged surface: 302.417	Volume: 396.625
Hydrophobic surface: 573.089	Hydrophilic surface: 106.281

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:

MMs02616289
PEPTECH-ZINC02385836